ethyl 3-{2-[(2,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate

• ChemBase编号: 406935
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NC(CC(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)CC(C(C)C)NC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C19H28N2O4/c1-6-25-19(24)10-15(12(2)3)20-17(22)11-18(23)21-16-9-13(4)7-8-14(16)5/h7-9,12,15H,6,10-11H2,1-5H3,(H,20,22)(H,21,23)
• InChIKey: NDWZSSHUVDWDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{2-[(2,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• IUPAC传统名: ethyl 3-{2-[(2,5-dimethylphenyl)carbamoyl]acetamido}-4-methylpentanoate
• 别名: ethyl 3-({3-[(2,5-dimethylphenyl)amino]-3-oxopropanoyl}amino)-4-methylpentanoate

理论计算性质

JChem

• Acid pKa: 13.177899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0685291
• LogD (pH = 7.4): 3.0685284
• Log P: 3.0685291
• 摩尔折射率: 97.7825 cm^3
• 极化性: 37.299076 Å^3
• 极化表面积: 84.5 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: 2.89
• LOG S: -4.21
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9