3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 829006
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-20(23-12-9-16-15-24-19-6-2-1-5-18(16)19)7-10-22(11-8-21(27)25-22)14-17-4-3-13-28-17/h1-6,13,15,24H,7-12,14H2,(H,23,26)(H,25,27)
• InChIKey: GHFQDFWTFKJJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.947223
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7808928
• LogD (pH = 7.4): 1.7808928
• Log P: 1.780893
• 摩尔折射率: 106.3986 cm^3
• 极化性: 42.087242 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.91
• LOG S: -2.96
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 8