N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-1-carboxamide

• ChemBase编号: 484582
• 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)c2c3c(ccc2)cccc3)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1cccc2c1cccc2)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C31H34N4O4/c1-22(36)33-13-15-34(16-14-33)30-25(19-24-11-12-26(39-3)20-29(24)32-30)21-35(17-18-38-2)31(37)28-10-6-8-23-7-4-5-9-27(23)28/h4-12,19-20H,13-18,21H2,1-3H3
• InChIKey: GOQHBPMLUADIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-1-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2225077
• LogD (pH = 7.4): 3.7029998
• Log P: 3.7147112
• 摩尔折射率: 152.484 cm^3
• 极化性: 60.12554 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 3.24
• LOG S: -4.28
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6