3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 771446
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCCc2c[nH]c3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C26H31N3O4/c1-32-22-8-7-18(15-23(22)33-2)16-26(13-10-25(31)29-26)12-9-24(30)27-14-11-19-17-28-21-6-4-3-5-20(19)21/h3-8,15,17,28H,9-14,16H2,1-2H3,(H,27,30)(H,29,31)
• InChIKey: QYZLHIJUIXYISW-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-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.118731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.634005
• LogD (pH = 7.4): 2.6340053
• Log P: 2.6340053
• 摩尔折射率: 126.8237 cm^3
• 极化性: 50.261665 Å^3
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.6
• 极化表面积: 92.45 Å^2
• 可自由旋转的化学键: 8