N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)furan-2-carboxamide

• ChemBase编号: 728794
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)c2occc2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1ccco1
• InChI: InChI=1S/C17H18N2O3/c20-16-8-3-9-19(16)12-14-6-2-1-5-13(14)11-18-17(21)15-7-4-10-22-15/h1-2,4-7,10H,3,8-9,11-12H2,(H,18,21)
• InChIKey: WKNMGWNDLVUPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)furan-2-carboxamide
• 别名: N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.982573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.227576
• LogD (pH = 7.4): 1.2275759
• Log P: 1.227576
• 摩尔折射率: 82.7458 cm^3
• 极化性: 31.163393 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.58
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5