N-[4-(5-methylfuran-2-amido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide

• ChemBase编号: 642892
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C3NCC=C3)cc2)oc(cc1)C
• Canonical SMILES: O=C(c1ccc(o1)C)Nc1ccc(cc1)NC(=O)C1NCC=C1
• InChI: InChI=1S/C17H17N3O3/c1-11-4-9-15(23-11)17(22)20-13-7-5-12(6-8-13)19-16(21)14-3-2-10-18-14/h2-9,14,18H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: HGMAZLXCCPSYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methylfuran-2-amido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[4-(5-methylfuran-2-amido)phenyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
• 别名: N-{4-[(5-methyl-2-furoyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.963267
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3277498
• LogD (pH = 7.4): 0.23350799
• Log P: 1.6387465
• 摩尔折射率: 90.2243 cm^3
• 极化性: 32.545387 Å^3
• 极化表面积: 83.37 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: 1.16
• LOG S: -2.46
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 4