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

• ChemBase编号: 423656
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(C(=O)NC(c2c(ccc(c2)C)C)c2cnccc2)c(ncs1)C
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1scnc1C)C
• InChI: InChI=1S/C19H19N3OS/c1-12-6-7-13(2)16(9-12)17(15-5-4-8-20-10-15)22-19(23)18-14(3)21-11-24-18/h4-11,17H,1-3H3,(H,22,23)
• InChIKey: AURNENSCLYZMGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2239342
• LogD (pH = 7.4): 3.287163
• Log P: 3.2880483
• 摩尔折射率: 96.438 cm^3
• 极化性: 36.36155 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: 3.1
• LOG S: -3.01
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4