methyl (2S)-2-({[(2,4-dimethylphenyl)carbamoyl]methyl}amino)-2-phenylacetate

• ChemBase编号: 612013
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N([C@H](C(=O)OC)c1ccccc1)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-9-10-16(14(2)11-13)21-17(22)12-20-18(19(23)24-3)15-7-5-4-6-8-15/h4-11,18,20H,12H2,1-3H3,(H,21,22)/t18-/m0/s1
• InChIKey: VUZFDCGXRFHMQU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[(2,4-dimethylphenyl)carbamoyl]methyl}amino)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({[(2,4-dimethylphenyl)carbamoyl]methyl}amino)-2-phenylacetate
• 别名: methyl (2S)-({2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 13.957956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2639434
• LogD (pH = 7.4): 3.3059928
• Log P: 3.3065562
• 摩尔折射率: 94.3493 cm^3
• 极化性: 36.14203 Å^3
• 极化表面积: 67.43 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: 2.61
• LOG S: -3.81
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7