(2R)-N-[4-(5-methylfuran-2-amido)phenyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 531869
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)Nc2ccc(NC(=O)[C@@H]3NC(=O)CC3)cc2)oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C17H17N3O4/c1-10-2-8-14(24-10)17(23)19-12-5-3-11(4-6-12)18-16(22)13-7-9-15(21)20-13/h2-6,8,13H,7,9H2,1H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m1/s1
• InChIKey: WOJCFSWUJRCNQZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[4-(5-methylfuran-2-amido)phenyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[4-(5-methylfuran-2-amido)phenyl]-5-oxopyrrolidine-2-carboxamide
• 别名: (2R)-N-{4-[(5-methyl-2-furoyl)amino]phenyl}-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.831845
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.89632314
• LogD (pH = 7.4): 0.8961819
• Log P: 0.896325
• 摩尔折射率: 89.4392 cm^3
• 极化性: 32.52221 Å^3
• 极化表面积: 100.44 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: 4
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.2
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 4