N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 336846
• 分子式: C29H31N3O5S
• 平均质量: 533.63854
• 单一同位素质量: 533.19844211
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)c1csc(n1)C)CC1CCCO1)OC
• InChI: InChI=1S/C29H31N3O5S/c1-18-30-23(17-38-18)29(33)32(16-20-8-7-13-37-20)15-19-14-22-25(35-3)11-12-26(36-4)28(22)31-27(19)21-9-5-6-10-24(21)34-2/h5-6,9-12,14,17,20H,7-8,13,15-16H2,1-4H3
• InChIKey: NXKPEIOUPJLQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-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): 4.2996616
• LogD (pH = 7.4): 4.299724
• Log P: 4.2997246
• 摩尔折射率: 145.1493 cm^3
• 极化性: 58.432816 Å^3
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.9
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 6