105627-97-2 ((1H-1,4-Diazepine, 6-ethylhexahydro-1-(5-isoquinolinylsulfonyl)-)

CAS号:
105627-97-2
英文名称:
1H-1,4-Diazepine, 6-ethylhexahydro-1-(5-isoquinolinylsulfonyl)-
分子式:
C16H21N3O2S
分子量:
319.421842336655

1H-1,4-Diazepine, 6-ethylhexahydro-1-(5-isoquinolinylsulfonyl)-(105627-97-2)名称与标识符

名称

英文别名:
1H-1,4-Diazepine, 6-ethylhexahydro-1-(5-isoquinolinylsulfonyl)-;Isoquinoline, 5-[(6-ethylhexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-;

标识符

InChIKey:
ZAVGOWDXUKLLDG-UHFFFAOYSA-N
Inchi:
1S/C16H21N3O2S/c1-2-13-10-18-8-9-19(12-13)22(20,21)16-5-3-4-14-11-17-7-6-15(14)16/h3-7,11,13,18H,2,8-10,12H2,1H3
SMILES:
C1C2=C(C(S(N3CC(CC)CNCC3)(=O)=O)=CC=C2)C=CN=1

1H-1,4-Diazepine, 6-ethylhexahydro-1-(5-isoquinolinylsulfonyl)-(105627-97-2)物化性质

实验特性

  • PSA : 62.3
  • 沸点 : 513.9±60.0 °C(Predicted)
  • 酸度系数(pKa) : 9.76±0.40(Predicted)
  • 密度 : 1.212±0.06 g/cm3(Predicted)

计算特性

  • 精确分子量 : 319.13563