methyl 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-2-methylpropanoate

• ChemBase编号: 606680
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(C(=O)OC)(NC(=O)CCC(=O)Nc1cc(ccc1)CC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)CCC(=O)Nc1cccc(c1)CC)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-5-12-7-6-8-13(11-12)18-14(20)9-10-15(21)19-17(2,3)16(22)23-4/h6-8,11H,5,9-10H2,1-4H3,(H,18,20)(H,19,21)
• InChIKey: YIWSCHKAKFVTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-2-methylpropanoate
• IUPAC传统名: methyl 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-2-methylpropanoate
• 别名: methyl 2-({4-[(3-ethylphenyl)amino]-4-oxobutanoyl}amino)-2-methylpropanoate

理论计算性质

JChem

• Acid pKa: 12.262685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.03595
• LogD (pH = 7.4): 2.0359447
• Log P: 2.03595
• 摩尔折射率: 88.2363 cm^3
• 极化性: 33.700798 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.98
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8