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

• ChemBase编号: 424090
• 分子式: C17H14F2N4O
• 平均质量: 328.3160664
• 单一同位素质量: 328.11356753
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O/c1-10-2-5-16(21-20-10)23-7-6-15-12(9-23)17(22-24-15)11-3-4-13(18)14(19)8-11/h2-5,8H,6-7,9H2,1H3
• InChIKey: OEJQSTJBOIZGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7178183
• LogD (pH = 7.4): 2.747963
• Log P: 2.7483613
• 摩尔折射率: 87.6471 cm^3
• 极化性: 32.05448 Å^3
• 极化表面积: 55.05 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: 1.48
• LOG S: -2.86
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2