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

• ChemBase编号: 390271
• 分子式: C30H35FN4O5
• 平均质量: 550.6211032
• 单一同位素质量: 550.25914846
• SMILES: c1(c(CN(C(=O)CCC(=O)c2ccc(cc2)F)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)c1ccc(cc1)F)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H35FN4O5/c1-21(36)33-12-14-34(15-13-33)30-24(18-23-6-9-26(40-3)19-27(23)32-30)20-35(16-17-39-2)29(38)11-10-28(37)22-4-7-25(31)8-5-22/h4-9,18-19H,10-17,20H2,1-3H3
• InChIKey: WTZYNYPMJIHVDP-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-(4-fluorophenyl)-N-(2-methoxyethyl)-4-oxobutanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-(4-fluorophenyl)-N-(2-methoxyethyl)-4-oxobutanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-4-(4-fluorophenyl)-N-(2-methoxyethyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.994026
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1006088
• LogD (pH = 7.4): 2.5811503
• Log P: 2.5928638
• 摩尔折射率: 150.2901 cm^3
• 极化性: 58.065956 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 9