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

• ChemBase编号: 539679
• 分子式: C21H16F2N2O4
• 平均质量: 398.3595464
• 单一同位素质量: 398.10781344
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(C(=O)OC)ccc1)c1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H16F2N2O4/c1-28-21(27)14-4-2-3-13(9-14)20(26)25-8-7-18-15(11-25)19(24-29-18)12-5-6-16(22)17(23)10-12/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: YYSQEPKCORKUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
• IUPAC传统名: methyl 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
• 别名: methyl 3-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4134011
• LogD (pH = 7.4): 3.4134014
• Log P: 3.4134014
• 摩尔折射率: 101.5042 cm^3
• 极化性: 38.304813 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.92
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3