1-cyclopentyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 517347
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1oc(C(=O)NC)cc1)C1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H23N3O4/c1-18-17(23)14-7-6-13(24-14)9-19-16(22)11-8-15(21)20(10-11)12-4-2-3-5-12/h6-7,11-12H,2-5,8-10H2,1H3,(H,18,23)(H,19,22)
• InChIKey: WWCWFSFQMLRVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.299167
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42680883
• LogD (pH = 7.4): -0.4268092
• Log P: -0.42680869
• 摩尔折射率: 87.2287 cm^3
• 极化性: 33.17836 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.4
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5