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

• ChemBase编号: 463582
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCCc2c[nH]c3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H29N3O3/c1-31-20-6-4-5-18(15-20)16-25(13-10-24(30)28-25)12-9-23(29)26-14-11-19-17-27-22-8-3-2-7-21(19)22/h2-8,15,17,27H,9-14,16H2,1H3,(H,26,29)(H,28,30)
• InChIKey: VAJDHIKRWUFGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.260672
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7916765
• LogD (pH = 7.4): 2.7916765
• Log P: 2.7916765
• 摩尔折射率: 120.3605 cm^3
• 极化性: 47.75177 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.66
• LOG S: -3.6
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 8