N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 672370
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)CC(C(=O)NCc2oc(C(=O)N(C)C)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19(26)16-7-6-15(27-16)10-21-18(25)13-9-17(24)23(11-13)12-14-5-3-4-8-20-14/h3-8,13H,9-12H2,1-2H3,(H,21,25)
• InChIKey: AHZAOXDEWPETRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.257503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9872482
• LogD (pH = 7.4): -0.96979
• Log P: -0.96956193
• 摩尔折射率: 97.6457 cm^3
• 极化性: 37.059265 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.64
• LOG S: -0.51
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6