3-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 719590
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2c(=O)[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H19N5O2/c27-20-15(12-14-6-1-2-7-16(14)23-20)13-26-11-5-9-18(26)21-24-19(25-28-21)17-8-3-4-10-22-17/h1-4,6-8,10,12,18H,5,9,11,13H2,(H,23,27)
• InChIKey: IDGHVJRWKRJZPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4971148
• LogD (pH = 7.4): 3.0579
• Log P: 3.3238344
• 摩尔折射率: 117.862 cm^3
• 极化性: 40.250725 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4