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

• ChemBase编号: 483659
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC(NC(=O)c2cc(ccc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-4-3-5-17(12-15)21(25)22-18-13-20(24)23(14-18)11-10-16-6-8-19(26-2)9-7-16/h3-9,12,18H,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: PTPQQIBYWPZGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.660094
• LogD (pH = 7.4): 2.6600943
• Log P: 2.6600943
• 摩尔折射率: 101.0059 cm^3
• 极化性: 38.563385 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: 3.8
• LOG S: -4.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5