5-(oxolan-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 546205
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: s1c(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H22N2O3S/c23-19-4-1-11-22(19)15-7-5-14(6-8-15)13-21-20(24)18-10-9-17(26-18)16-3-2-12-25-16/h5-10,16H,1-4,11-13H2,(H,21,24)
• InChIKey: RXFZNUJDEKIVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.856168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4874768
• LogD (pH = 7.4): 2.4874766
• Log P: 2.4874768
• 摩尔折射率: 100.9722 cm^3
• 极化性: 38.44641 Å^3
• 极化表面积: 58.64 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: 1.92
• LOG S: -3.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5