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

• ChemBase编号: 830185
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: C(=O)(CC(c1ccc(cc1)Cl)c1ccccc1)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC(c1ccc(cc1)Cl)c1ccccc1)C
• InChI: InChI=1S/C19H20ClNO3/c1-21(13-19(23)24-2)18(22)12-17(14-6-4-3-5-7-14)15-8-10-16(20)11-9-15/h3-11,17H,12-13H2,1-2H3
• InChIKey: QABWKOMMCMBUPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3447173
• LogD (pH = 7.4): 3.3447175
• Log P: 3.3447175
• 摩尔折射率: 93.8843 cm^3
• 极化性: 36.648617 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: 3.89
• LOG S: -4.53
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6