N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide

• ChemBase编号: 664248
• 分子式: C31H34N4O4
• 平均质量: 526.62606
• 单一同位素质量: 526.25800559
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)NC(=O)C)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C31H34N4O4/c1-22(36)32-26-12-9-23(10-13-26)31(37)35(21-28-8-7-17-39-28)20-25-18-24-11-14-27(38-2)19-29(24)33-30(25)34-15-5-3-4-6-16-34/h7-14,17-19H,3-6,15-16,20-21H2,1-2H3,(H,32,36)
• InChIKey: YSTCVWQAKZKLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.753503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5062785
• LogD (pH = 7.4): 5.0031443
• Log P: 5.015561
• 摩尔折射率: 153.2785 cm^3
• 极化性: 58.350643 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.65
• LOG S: -8.18
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7