2-chloro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase编号: 712629
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: C(=O)(c1c(Cl)cccc1)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O3/c1-26-16-8-6-14(7-9-16)10-11-23-13-15(12-19(23)24)22-20(25)17-4-2-3-5-18(17)21/h2-9,15H,10-13H2,1H3,(H,22,25)
• InChIKey: SKSOAXLCCGDLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC传统名: 2-chloro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide
• 别名: 2-chloro-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.702981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7507174
• LogD (pH = 7.4): 2.7507174
• Log P: 2.7507176
• 摩尔折射率: 100.7695 cm^3
• 极化性: 38.69936 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5