N'-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N'-(furan-2-ylmethyl)-N,N-dimethylbutanediamide

• ChemBase编号: 540168
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCC(=O)N(C)C)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C28H36N4O4/c1-30(2)26(33)12-13-27(34)32(20-24-9-8-16-36-24)19-22-17-21-10-11-23(35-3)18-25(21)29-28(22)31-14-6-4-5-7-15-31/h8-11,16-18H,4-7,12-15,19-20H2,1-3H3
• InChIKey: SNHRGXNMFQEMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N'-(furan-2-ylmethyl)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-N'-(furan-2-ylmethyl)-N,N-dimethylsuccinamide
• 别名: N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8796136
• LogD (pH = 7.4): 3.3765295
• Log P: 3.3889484
• 摩尔折射率: 140.2539 cm^3
• 极化性: 54.511494 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.64
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8