methyl 2-[N-methyl-3-(2-methylphenyl)-3-phenylpropanamido]acetate

• ChemBase编号: 341954
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C20H23NO3/c1-15-9-7-8-12-17(15)18(16-10-5-4-6-11-16)13-19(22)21(2)14-20(23)24-3/h4-12,18H,13-14H2,1-3H3
• InChIKey: QFQUZKPHQMGTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-methyl-3-(2-methylphenyl)-3-phenylpropanamido]acetate
• IUPAC传统名: methyl 2-[N-methyl-3-(2-methylphenyl)-3-phenylpropanamido]acetate
• 别名: methyl N-methyl-N-[3-(2-methylphenyl)-3-phenylpropanoyl]glycinate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2540941
• LogD (pH = 7.4): 3.2540941
• Log P: 3.2540941
• 摩尔折射率: 94.1207 cm^3
• 极化性: 36.548744 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.13
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6