methyl 2-[3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamido]acetate

• ChemBase编号: 469417
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• InChI: InChI=1S/C20H23NO4/c1-21(14-20(23)25-3)19(22)13-18(15-7-5-4-6-8-15)16-9-11-17(24-2)12-10-16/h4-12,18H,13-14H2,1-3H3
• InChIKey: VOINJZGVMCHWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamido]acetate
• IUPAC传统名: methyl 2-[3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamido]acetate
• 别名: methyl N-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5830014
• LogD (pH = 7.4): 2.5830014
• Log P: 2.5830014
• 摩尔折射率: 95.5427 cm^3
• 极化性: 37.29963 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 3.1
• LOG S: -3.53
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6