3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide

• ChemBase编号: 639654
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(CCC(=O)NC2CC(=O)N(C2)c2ccccc2)ccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-18-10-8-15(12-19(18)27-2)9-11-20(24)22-16-13-21(25)23(14-16)17-6-4-3-5-7-17/h3-8,10,12,16H,9,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: YHDJZGCJYOYAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)propanamide
• 别名: 3-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.241852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.05856
• LogD (pH = 7.4): 2.05856
• Log P: 2.05856
• 摩尔折射率: 101.4903 cm^3
• 极化性: 39.529415 Å^3
• 极化表面积: 67.87 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: 1.82
• LOG S: -3.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7