3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(3-phenylpropyl)propanamide

• ChemBase编号: 335942
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCCCc2ccccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCCCc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O4/c1-30-21-11-10-20(17-22(21)31-2)18-25(15-13-24(29)27-25)14-12-23(28)26-16-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,17H,6,9,12-16,18H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: KDBBRAHNQZAOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(3-phenylpropyl)propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(3-phenylpropyl)propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-phenylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.065817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9798117
• LogD (pH = 7.4): 2.979812
• Log P: 2.979812
• 摩尔折射率: 120.3382 cm^3
• 极化性: 46.90218 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.43
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 9