N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 866311
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(C(=O)Nc2c(C(=O)Nc3c(CC)cccc3)cccc2)c(ncs1)C
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1scnc1C
• InChI: InChI=1S/C20H19N3O2S/c1-3-14-8-4-6-10-16(14)22-19(24)15-9-5-7-11-17(15)23-20(25)18-13(2)21-12-26-18/h4-12H,3H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: JPXXIXQRWTWJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2-[(2-ethylphenyl)carbamoyl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(2-{[(2-ethylphenyl)amino]carbonyl}phenyl)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.635079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0375967
• LogD (pH = 7.4): 4.037368
• Log P: 4.0376077
• 摩尔折射率: 106.3512 cm^3
• 极化性: 38.70792 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5