4-ethyl-2-methyl-N-[phenyl(pyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 452184
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(C(=O)NC(c2ccncc2)c2ccccc2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)NC(c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3OS/c1-3-16-18(24-13(2)21-16)19(23)22-17(14-7-5-4-6-8-14)15-9-11-20-12-10-15/h4-12,17H,3H2,1-2H3,(H,22,23)
• InChIKey: HSECKKUEVWKJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-N-[phenyl(pyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-2-methyl-N-[phenyl(pyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 4-ethyl-2-methyl-N-[phenyl(pyridin-4-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9784455
• LogD (pH = 7.4): 3.0832424
• Log P: 3.084806
• 摩尔折射率: 95.4232 cm^3
• 极化性: 36.43384 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.24
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5