4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 648528
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCC1c1nonc1C
• InChI: InChI=1S/C17H16N4O3/c1-10-16(20-24-19-10)14-7-4-8-21(14)17(23)12-9-15(22)18-13-6-3-2-5-11(12)13/h2-3,5-6,9,14H,4,7-8H2,1H3,(H,18,22)
• InChIKey: DONQZVNOAVORGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8725528
• LogD (pH = 7.4): 0.8725528
• Log P: 0.8725533
• 摩尔折射率: 89.2328 cm^3
• 极化性: 32.354282 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.89
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2