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

• ChemBase编号: 738336
• 分子式: C27H26ClN3O3S
• 平均质量: 508.03164
• 单一同位素质量: 507.13834039
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1csc(n1)C)CC1CCCO1
• InChI: InChI=1S/C27H26ClN3O3S/c1-17-29-25(16-35-17)27(32)31(15-23-4-3-11-34-23)14-20-12-19-5-8-21(28)13-24(19)30-26(20)18-6-9-22(33-2)10-7-18/h5-10,12-13,16,23H,3-4,11,14-15H2,1-2H3
• InChIKey: PHJGWTLFAHOVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[7-chloro-2-(4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2182674
• LogD (pH = 7.4): 5.2191014
• Log P: 5.219112
• 摩尔折射率: 137.0277 cm^3
• 极化性: 55.248833 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.21
• LOG S: -5.39
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6