5-methoxy-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)furan-2-carboxamide

• ChemBase编号: 854041
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: C(=O)(c1oc(cc1)OC)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(o1)C(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C14H20N2O4/c1-9(2)16(8-10-4-6-12(17)15-10)14(18)11-5-7-13(19-3)20-11/h5,7,9-10H,4,6,8H2,1-3H3,(H,15,17)
• InChIKey: PWVLYTFTJITSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)furan-2-carboxamide
• IUPAC传统名: N-isopropyl-5-methoxy-N-[(5-oxopyrrolidin-2-yl)methyl]furan-2-carboxamide
• 别名: N-isopropyl-5-methoxy-N-[(5-oxopyrrolidin-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.641197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3451204
• LogD (pH = 7.4): 0.34512022
• Log P: 0.34512043
• 摩尔折射率: 72.1637 cm^3
• 极化性: 27.84791 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 0.23
• LOG S: -2.75
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5