methyl 3-{2-[(2,4-dimethylphenyl)carbamoyl]acetamido}propanoate

• ChemBase编号: 681733
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)CC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C15H20N2O4/c1-10-4-5-12(11(2)8-10)17-14(19)9-13(18)16-7-6-15(20)21-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: MAOBTDTWFQMLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-[(2,4-dimethylphenyl)carbamoyl]acetamido}propanoate
• IUPAC传统名: methyl 3-{2-[(2,4-dimethylphenyl)carbamoyl]acetamido}propanoate
• 别名: methyl 3-({3-[(2,4-dimethylphenyl)amino]-3-oxopropanoyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 13.232727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.407651
• LogD (pH = 7.4): 1.4076504
• Log P: 1.407651
• 摩尔折射率: 79.6195 cm^3
• 极化性: 29.958307 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7