8-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]quinoline

• ChemBase编号: 755153
• 分子式: C18H14N4O
• 平均质量: 302.32996
• 单一同位素质量: 302.11676109
• SMILES: n1c(onc1C)c1cc(c2c3c(nccc3)c(cc2)C)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C18H14N4O/c1-11-5-6-14(15-4-3-8-20-17(11)15)16-10-13(7-9-19-16)18-21-12(2)22-23-18/h3-10H,1-2H3
• InChIKey: SFIPEGRIISDLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]quinoline
• IUPAC传统名: 8-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]quinoline
• 别名: 8-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]quinoline

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.79576
• LogD (pH = 7.4): 3.8209703
• Log P: 3.8213024
• 摩尔折射率: 97.9699 cm^3
• 极化性: 35.991524 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.93
• LOG S: -3.91
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5