N-cyclopropyl-2-methyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 441748
• 分子式: C28H29N3O4S
• 平均质量: 503.61256
• 单一同位素质量: 503.18787742
• SMILES: c1(C(=O)N(Cc2c(nc3c(c(c(c(c3)OC)OC)OC)c2)c2c(C)cccc2)C2CC2)nc(sc1)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1csc(n1)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C28H29N3O4S/c1-16-8-6-7-9-20(16)25-18(14-31(19-10-11-19)28(32)23-15-36-17(2)29-23)12-21-22(30-25)13-24(33-3)27(35-5)26(21)34-4/h6-9,12-13,15,19H,10-11,14H2,1-5H3
• InChIKey: MUXBYJZTXXBFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8061867
• LogD (pH = 7.4): 4.859398
• Log P: 4.8601217
• 摩尔折射率: 139.147 cm^3
• 极化性: 55.81487 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.9
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 5