1-[4-(furan-2-amido)-3-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 719430
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(cc1C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C17H16N2O5/c1-10-7-12(19-9-11(17(22)23)8-15(19)20)4-5-13(10)18-16(21)14-3-2-6-24-14/h2-7,11H,8-9H2,1H3,(H,18,21)(H,22,23)
• InChIKey: DZOMZKMBNWKMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-amido)-3-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(furan-2-amido)-3-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[4-(2-furoylamino)-3-methylphenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0344777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13017993
• LogD (pH = 7.4): -1.7927552
• Log P: 1.34623
• 摩尔折射率: 85.9837 cm^3
• 极化性: 31.856562 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.67
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4