4-(4-ethoxy-3-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}butanamide

• ChemBase编号: 722174
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(NC(=O)CNC(=O)CCCc2cc(c(cc2)OCC)C)nccs1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C18H23N3O3S/c1-3-24-15-8-7-14(11-13(15)2)5-4-6-16(22)20-12-17(23)21-18-19-9-10-25-18/h7-11H,3-6,12H2,1-2H3,(H,20,22)(H,19,21,23)
• InChIKey: DJAKAESVARAHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{[(1,3-thiazol-2-yl)carbamoyl]methyl}butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 10.605114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8847468
• LogD (pH = 7.4): 2.884494
• Log P: 2.8847508
• 摩尔折射率: 98.5831 cm^3
• 极化性: 37.31977 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9