methyl 2-[3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methylpropanamido]acetate

• ChemBase编号: 378147
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: C(CC(=O)N(CC(=O)OC)C)(c1c(O)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CN(C(=O)CC(c1ccccc1O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClNO4/c1-21(12-19(24)25-2)18(23)11-16(13-6-5-7-14(20)10-13)15-8-3-4-9-17(15)22/h3-10,16,22H,11-12H2,1-2H3
• InChIKey: YDRQFADDLKASDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methylpropanamido]acetate
• IUPAC传统名: methyl 2-[3-(3-chlorophenyl)-3-(2-hydroxyphenyl)-N-methylpropanamido]acetate
• 别名: methyl N-[3-(3-chlorophenyl)-3-(2-hydroxyphenyl)propanoyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 9.292522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0410824
• LogD (pH = 7.4): 3.0356584
• Log P: 3.041152
• 摩尔折射率: 95.8652 cm^3
• 极化性: 37.27256 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.63
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6