4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 787024
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c24-18-16-5-2-1-4-15(16)17(12-21-18)20(26)23-8-3-7-22(9-10-23)19(25)14-6-11-27-13-14/h1-2,4-6,11-13H,3,7-10H2,(H,21,24)
• InChIKey: XVONAGGYNAENEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.58252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.584119
• LogD (pH = 7.4): 0.58409476
• Log P: 0.58412004
• 摩尔折射率: 99.4212 cm^3
• 极化性: 36.81417 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.23
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 2