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

• ChemBase编号: 375795
• 分子式: C25H31N5O4S
• 平均质量: 497.60974
• 单一同位素质量: 497.2096755
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCN(C(=O)C)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C25H31N5O4S/c1-17-26-23(16-35-17)25(32)30(11-12-33-3)15-20-13-19-5-6-21(34-4)14-22(19)27-24(20)29-9-7-28(8-10-29)18(2)31/h5-6,13-14,16H,7-12,15H2,1-4H3
• InChIKey: NXBAHSNYUTVIIJ-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4007397
• LogD (pH = 7.4): 1.8812311
• Log P: 1.8929424
• 摩尔折射率: 135.3109 cm^3
• 极化性: 52.174343 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: 1.29
• LOG S: -2.68
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6