N-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-2-methylphenyl}pentanamide

• ChemBase编号: 564887
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc(sc1C)C)CC(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)Cc1nc(sc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-5-6-7-18(23)22-16-9-8-15(10-12(16)2)21-19(24)11-17-13(3)25-14(4)20-17/h8-10H,5-7,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: LORNZTADAUBMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-2-methylphenyl}pentanamide
• IUPAC传统名: N-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetamido]-2-methylphenyl}pentanamide
• 别名: N-(4-{[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]amino}-2-methylphenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.917756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.19452
• LogD (pH = 7.4): 4.199604
• Log P: 4.1996694
• 摩尔折射率: 103.7094 cm^3
• 极化性: 38.273537 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7