3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(quinolin-3-ylmethyl)propanamide

• ChemBase编号: 780226
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1C(Cc2occc2)(CCC(=O)NCc2cc3c(nc2)cccc3)CCC1=O
• Canonical SMILES: O=C(NCc1cnc2c(c1)cccc2)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C22H23N3O3/c26-20(24-15-16-12-17-4-1-2-6-19(17)23-14-16)7-9-22(10-8-21(27)25-22)13-18-5-3-11-28-18/h1-6,11-12,14H,7-10,13,15H2,(H,24,26)(H,25,27)
• InChIKey: GWOSLXFZDCAWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5317241
• LogD (pH = 7.4): 1.5508741
• Log P: 1.5511245
• 摩尔折射率: 104.4784 cm^3
• 极化性: 41.65552 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.67
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7