3-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 328973
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: c12c(noc1CCN(C2)C(COC)C)c1cc(c(cc1)F)F
• Canonical SMILES: COCC(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H18F2N2O2/c1-10(9-21-2)20-6-5-15-12(8-20)16(19-22-15)11-3-4-13(17)14(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: MIJQGJQZJPCVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(1-methoxypropan-2-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(2-methoxy-1-methylethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3540101
• LogD (pH = 7.4): 2.0992625
• Log P: 2.6984553
• 摩尔折射率: 79.9995 cm^3
• 极化性: 30.906605 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.46
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3