2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 564205
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c12c(noc2CCN(c2c(C#N)ccc(n2)C)C1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCc2c(C1)c(no2)c1cccc(c1)F)C
• InChI: InChI=1S/C19H15FN4O/c1-12-5-6-14(10-21)19(22-12)24-8-7-17-16(11-24)18(23-25-17)13-3-2-4-15(20)9-13/h2-6,9H,7-8,11H2,1H3
• InChIKey: OAHFVBISDBWNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4372
• LogD (pH = 7.4): 3.4414706
• Log P: 3.4415255
• 摩尔折射率: 93.289 cm^3
• 极化性: 35.06419 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 2