methyl 2-[3-(3-chlorophenyl)-3-(3-hydroxyphenyl)propanamido]acetate

• ChemBase编号: 481789
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: C(c1cc(O)ccc1)(c1cc(Cl)ccc1)CC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CC(c1cccc(c1)Cl)c1cccc(c1)O
• InChI: InChI=1S/C18H18ClNO4/c1-24-18(23)11-20-17(22)10-16(12-4-2-6-14(19)8-12)13-5-3-7-15(21)9-13/h2-9,16,21H,10-11H2,1H3,(H,20,22)
• InChIKey: SLJZPRJCIDMVIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.436946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8174262
• LogD (pH = 7.4): 2.8135304
• Log P: 2.817476
• 摩尔折射率: 90.9685 cm^3
• 极化性: 35.437164 Å^3
• 极化表面积: 75.63 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: 2
• Log P: 2.79
• LOG S: -5.12
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6