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

• ChemBase编号: 515515
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c12c(noc2CCN(C(=O)c2c(c(O)ccc2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F2N2O3/c1-11-13(3-2-4-17(11)25)20(26)24-8-7-18-14(10-24)19(23-27-18)12-5-6-15(21)16(22)9-12/h2-6,9,25H,7-8,10H2,1H3
• InChIKey: BAFQANJTPLVVCV-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]-2-methylphenol
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-methylphenol
• 别名: 3-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.276375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.619708
• LogD (pH = 7.4): 3.6140802
• Log P: 3.6197805
• 摩尔折射率: 96.501 cm^3
• 极化性: 36.222607 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 1.76
• LOG S: -2.82
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2