N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 447016
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: c1(c(CN(C(=O)c2scnc2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1scnc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C24H29N5O4S/c1-17(30)27-6-8-28(9-7-27)23-19(12-18-4-5-20(33-3)13-21(18)26-23)15-29(10-11-32-2)24(31)22-14-25-16-34-22/h4-5,12-14,16H,6-11,15H2,1-3H3
• InChIKey: FPYIIFUZQONIBV-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)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0242608
• LogD (pH = 7.4): 1.5047554
• Log P: 1.5164667
• 摩尔折射率: 131.0263 cm^3
• 极化性: 50.422558 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.26
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6