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

• ChemBase编号: 334683
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C21H25NO3/c1-4-25-21(24)15-22(3)20(23)14-19(17-11-6-5-7-12-17)18-13-9-8-10-16(18)2/h5-13,19H,4,14-15H2,1-3H3
• InChIKey: DQOYKLUBWHTPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[N-methyl-3-(2-methylphenyl)-3-phenylpropanamido]acetate
• IUPAC传统名: ethyl 2-[N-methyl-3-(2-methylphenyl)-3-phenylpropanamido]acetate
• 别名: ethyl 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): 3.610902
• LogD (pH = 7.4): 3.610902
• Log P: 3.610902
• 摩尔折射率: 98.8693 cm^3
• 极化性: 38.39202 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.0
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6