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

• ChemBase编号: 712417
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(NC(=O)Cc2cnccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-26-18-6-4-15(5-7-18)8-10-23-14-17(12-20(23)25)22-19(24)11-16-3-2-9-21-13-16/h2-7,9,13,17H,8,10-12,14H2,1H3,(H,22,24)
• InChIKey: CIWYHULIARVWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8281235
• LogD (pH = 7.4): 0.9080189
• Log P: 0.90916586
• 摩尔折射率: 97.8592 cm^3
• 极化性: 37.962296 Å^3
• 极化表面积: 71.53 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: 1.96
• LOG S: -2.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6