3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-ol

• ChemBase编号: 475630
• 分子式: C18H13F2N3O3
• 平均质量: 357.3109264
• 单一同位素质量: 357.09249773
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cccnc1O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H13F2N3O3/c19-13-4-3-10(8-14(13)20)16-12-9-23(7-5-15(12)26-22-16)18(25)11-2-1-6-21-17(11)24/h1-4,6,8H,5,7,9H2,(H,21,24)
• InChIKey: UWHKVYIJRODBPF-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]pyridine-5-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridin-2-ol
• 别名: 3-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.013571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1331124
• LogD (pH = 7.4): 3.1321027
• Log P: 3.1331444
• 摩尔折射率: 89.6164 cm^3
• 极化性: 33.622765 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.0
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2