5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine

• ChemBase编号: 591850
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c12c(noc1CCN(C2)c1ncc(c2nc(no2)C)cc1)c1ccccc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-13-22-20(27-23-13)15-7-8-18(21-11-15)25-10-9-17-16(12-25)19(24-26-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
• InChIKey: MOSXHIGJEWJKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyridine
• 别名: 5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8156958
• LogD (pH = 7.4): 3.8903337
• Log P: 3.8913777
• 摩尔折射率: 113.1016 cm^3
• 极化性: 38.959213 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.17
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3