methyl (2S)-2-({2-[(2-methylphenyl)carbamoyl]ethyl}amino)-2-phenylacetate

• ChemBase编号: 846513
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(C(=O)CCN[C@H](C(=O)OC)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H22N2O3/c1-14-8-6-7-11-16(14)21-17(22)12-13-20-18(19(23)24-2)15-9-4-3-5-10-15/h3-11,18,20H,12-13H2,1-2H3,(H,21,22)/t18-/m0/s1
• InChIKey: XRMHYEVZYKZSLH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({2-[(2-methylphenyl)carbamoyl]ethyl}amino)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({2-[(2-methylphenyl)carbamoyl]ethyl}amino)-2-phenylacetate
• 别名: methyl (2S)-({3-[(2-methylphenyl)amino]-3-oxopropyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 14.300982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7956026
• LogD (pH = 7.4): 3.0262482
• Log P: 3.0301476
• 摩尔折射率: 94.0075 cm^3
• 极化性: 36.22009 Å^3
• 极化表面积: 67.43 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: 2.45
• LOG S: -3.67
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8