N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 380483
• 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)cc(c(c2)OC)OC)c1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1csc(n1)C)CC1CCCO1)OC
• InChI: InChI=1S/C29H31N3O5S/c1-18-30-25(17-38-18)29(33)32(16-23-9-6-10-37-23)15-21-11-20-13-26(35-3)27(36-4)14-24(20)31-28(21)19-7-5-8-22(12-19)34-2/h5,7-8,11-14,17,23H,6,9-10,15-16H2,1-4H3
• InChIKey: LEZFDYYDSROTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-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): 4.285709
• LogD (pH = 7.4): 4.2995453
• Log P: 4.2997246
• 摩尔折射率: 145.1493 cm^3
• 极化性: 58.420162 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: 4.66
• LOG S: -4.27
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 6