2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 476621
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CCCNCC1
• Canonical SMILES: COc1ccc2c(c1OC)ccn(c2=O)CC(=O)N1CCNCCC1
• InChI: InChI=1S/C18H23N3O4/c1-24-15-5-4-14-13(17(15)25-2)6-10-21(18(14)23)12-16(22)20-9-3-7-19-8-11-20/h4-6,10,19H,3,7-9,11-12H2,1-2H3
• InChIKey: YZTOSZHOMOKPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.28144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0041852
• LogD (pH = 7.4): -1.3714731
• Log P: -0.12501253
• 摩尔折射率: 94.5799 cm^3
• 极化性: 35.90913 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.02
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4