{5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}methanamine

• ChemBase编号: 517500
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1c(oc(n1)C)c1cc(c2cnc(cc2)CN)ccc1
• Canonical SMILES: NCc1ccc(cn1)c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C15H14N4O/c1-10-18-19-15(20-10)12-4-2-3-11(7-12)13-5-6-14(8-16)17-9-13/h2-7,9H,8,16H2,1H3
• InChIKey: QYQYRKMIYIXPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}methanamine
• IUPAC传统名: {5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}methanamine
• 别名: ({5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyridin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9861782
• LogD (pH = 7.4): -0.40628207
• Log P: 0.7393138
• 摩尔折射率: 87.4564 cm^3
• 极化性: 30.921415 Å^3
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -0.05
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 3