N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 456123
• 分子式: C17H14ClN3OS
• 平均质量: 343.83056
• 单一同位素质量: 343.05461076
• SMILES: c1(nc(sc1)C)C(=O)NC(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1cccnc1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H14ClN3OS/c1-11-20-15(10-23-11)17(22)21-16(13-3-2-8-19-9-13)12-4-6-14(18)7-5-12/h2-10,16H,1H3,(H,21,22)
• InChIKey: CIRKGGKQOVOPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0462456
• LogD (pH = 7.4): 3.1094706
• Log P: 3.1103556
• 摩尔折射率: 90.8535 cm^3
• 极化性: 34.7198 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.27
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4