2-(2-chloro-4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 363787
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C1(c2c(C)cccc2)(CN(Cc2cc(c(OCC(=O)N)cc2)Cl)CC1)O
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C20H23ClN2O3/c1-14-4-2-3-5-16(14)20(25)8-9-23(13-20)11-15-6-7-18(17(21)10-15)26-12-19(22)24/h2-7,10,25H,8-9,11-13H2,1H3,(H2,22,24)
• InChIKey: RFKHWKGARLUVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.602696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17417994
• LogD (pH = 7.4): 1.5999006
• Log P: 2.4518197
• 摩尔折射率: 102.1778 cm^3
• 极化性: 39.760967 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6