2,8-dimethyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 653609
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1C(NC(=O)c1c2c(nc(c1)C)c(ccc2)C)C)c1ncccc1
• Canonical SMILES: Cc1cc(C(=O)NC(c2onc(n2)c2ccccn2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H19N5O2/c1-12-7-6-8-15-16(11-13(2)23-18(12)15)20(27)24-14(3)21-25-19(26-28-21)17-9-4-5-10-22-17/h4-11,14H,1-3H3,(H,24,27)
• InChIKey: JCOJXDNBYRFSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.850632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5829828
• LogD (pH = 7.4): 3.5870032
• Log P: 3.5870547
• 摩尔折射率: 115.5189 cm^3
• 极化性: 41.084274 Å^3
• 极化表面积: 93.8 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: 3.02
• LOG S: -4.5
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4