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

• ChemBase编号: 793618
• 分子式: C26H25N3OS
• 平均质量: 427.5612
• 单一同位素质量: 427.17183344
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)C)c2cc(ccc2)C)C2CC2)nc(sc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)c1csc(n1)C)C1CC1
• InChI: InChI=1S/C26H25N3OS/c1-16-5-4-6-20(11-16)25-21(13-19-8-7-17(2)12-23(19)28-25)14-29(22-9-10-22)26(30)24-15-31-18(3)27-24/h4-8,11-13,15,22H,9-10,14H2,1-3H3
• InChIKey: OAZMXOLJPROEPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8348
• LogD (pH = 7.4): 5.846407
• Log P: 5.8465567
• 摩尔折射率: 124.7986 cm^3
• 极化性: 50.078083 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.05
• LOG S: -5.03
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5