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

• ChemBase编号: 413466
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19(26)16-6-5-15(27-16)10-21-18(25)14-8-17(24)23(12-14)11-13-4-3-7-20-9-13/h3-7,9,14H,8,10-12H2,1-2H3,(H,21,25)
• InChIKey: SVRRAGVOTVYSKH-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.252033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1233082
• LogD (pH = 7.4): -1.052044
• Log P: -1.0510339
• 摩尔折射率: 98.1679 cm^3
• 极化性: 37.05845 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