25991-86-0 ((1H-Azepine,1,1'-carbonylbis[hexahydro- (8CI,9CI))

快速询单

结构式：

1H-Azepine,1,1'-carbonylbis[hexahydro- (8CI,9CI)MOL文件

CAS号：

25991-86-0

英文名称：

1H-Azepine,1,1'-carbonylbis[hexahydro- (8CI,9CI)

分子式：

C₁₃H₂₄N₂O

分子量：

224.342463493347

1H-Azepine,1,1'-carbonylbis[hexahydro- (8CI,9CI)(25991-86-0)名称与标识符

名称

英文别名：

Carboxide (insect repellant);UNII-426G66WD3G;NS00120589;DTXSID6075015;1H-Azepine, 1,1'-carbonylbis(hexahydro-;Dihexamethylenecarbamide;426G66WD3G;METHANONE, BIS(HEXAHYDRO-1H-AZEPIN-1-YL)-;N,N'-hexane-1,6-diylazepane-1-carboxamide;1-(AZEPANE-1-CARBONYL)AZEPANE;Dichexamethylenecarbamide;SCHEMBL2323473;Hexamethylenimine, 1,1'-carbonyldi-;Karboxid;Karboxide;25991-86-0;SRI-S 10582C;CARBONYLBIS(HEXAHYDRO-1H-AZEPINE), 1,1'-;bis(azepan-1-yl)methanone;

标识符

InChIKey：

BZDSNHCMPJUKOY-UHFFFAOYSA-N

Inchi：

1S/C13H24N2O/c16-13(14-9-5-1-2-6-10-14)15-11-7-3-4-8-12-15/h1-12H2

SMILES：

O=C(N1CCCCCC1)N1CCCCCC1

1H-Azepine,1,1'-carbonylbis[hexahydro- (8CI,9CI)(25991-86-0)物化性质

实验特性

LogP : 2.73420
沸点 : 332.9°Cat760mmHg
闪点 : 131.9°C
密度 : 1.029

计算特性

精确分子量 : 224.189
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 224.189
重原子数量 : 16
复杂度 : 192
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.1
拓扑分子极性表面积 : 23.6Å²

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