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

• ChemBase编号: 372650
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: c12c(noc2CCN(C1)C(=O)C1CC(OCC1)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H22F2N2O3/c1-20(2)10-13(6-8-26-20)19(25)24-7-5-17-14(11-24)18(23-27-17)12-3-4-15(21)16(22)9-12/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: DFWIWPYTDVQLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(2,2-dimethyloxane-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(2,2-dimethyloxane-4-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-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): 2.6739063
• LogD (pH = 7.4): 2.6739075
• Log P: 2.6739075
• 摩尔折射率: 96.6161 cm^3
• 极化性: 37.334526 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.41
• LOG S: -4.33
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2