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

• ChemBase编号: 510685
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-20(23-12-14-25-13-9-17-4-1-2-6-19(17)25)7-10-22(11-8-21(27)24-22)16-18-5-3-15-28-18/h1-6,9,13,15H,7-8,10-12,14,16H2,(H,23,26)(H,24,27)
• InChIKey: OJAJPTGIEVKLIR-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-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(indol-1-yl)ethyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.9581785
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7931554
• LogD (pH = 7.4): 1.7931556
• Log P: 1.7931557
• 摩尔折射率: 106.0167 cm^3
• 极化性: 42.0882 Å^3
• 极化表面积: 76.27 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.2
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 8