N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 717762
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)c1scnc1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C25H25N3O3S/c1-17-5-4-6-19(11-17)24-20(12-18-7-8-21(31-3)13-22(18)27-24)15-28(9-10-30-2)25(29)23-14-26-16-32-23/h4-8,11-14,16H,9-10,15H2,1-3H3
• InChIKey: CSIJKWMMVUPDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.275156
• LogD (pH = 7.4): 4.2863045
• Log P: 4.2864485
• 摩尔折射率: 125.7683 cm^3
• 极化性: 50.452827 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.01
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6