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

• ChemBase编号: 531105
• 分子式: C28H34N4O5
• 平均质量: 506.59336
• 单一同位素质量: 506.25292021
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)OC)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C28H34N4O5/c1-20(33)30-11-13-31(14-12-30)27-23(17-22-7-10-25(37-4)18-26(22)29-27)19-32(15-16-35-2)28(34)21-5-8-24(36-3)9-6-21/h5-10,17-18H,11-16,19H2,1-4H3
• InChIKey: PQKXPRLFSYIIRW-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}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0753596
• LogD (pH = 7.4): 2.555852
• Log P: 2.5675633
• 摩尔折射率: 142.497 cm^3
• 极化性: 55.118374 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6