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

• ChemBase编号: 529598
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c1(nc(sc1)C)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: Cc1scc(n1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C18H17N3OS/c1-12-5-3-4-6-15(12)17(14-7-9-19-10-8-14)21-18(22)16-11-23-13(2)20-16/h3-11,17H,1-2H3,(H,21,22)
• InChIKey: JXXBMLYIHJKKPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9134502
• LogD (pH = 7.4): 3.0181696
• Log P: 3.0197322
• 摩尔折射率: 91.0899 cm^3
• 极化性: 34.59577 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: 2.84
• LOG S: -2.68
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4