N-(2,4-dimethylphenyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]propanamide

• ChemBase编号: 773928
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(CC(=O)NCCC(=O)Nc2c(cc(cc2)C)C)csc1C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H21N3O2S/c1-11-4-5-15(12(2)8-11)20-16(21)6-7-18-17(22)9-14-10-23-13(3)19-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: FZRBBYVBDKPOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]propanamide
• 别名: N-(2,4-dimethylphenyl)-3-{[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.582686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3702183
• LogD (pH = 7.4): 2.371559
• Log P: 2.371576
• 摩尔折射率: 92.5053 cm^3
• 极化性: 34.61573 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.81
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6