3-(3-fluorophenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 722866
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c12c(noc1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(no3)c2cccc(c2)F)cc2c1OCO2
• InChI: InChI=1S/C21H19FN2O4/c1-25-18-7-13(8-19-21(18)27-12-26-19)10-24-6-5-17-16(11-24)20(23-28-17)14-3-2-4-15(22)9-14/h2-4,7-9H,5-6,10-12H2,1H3
• InChIKey: VAXLKWGLOYNUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8447726
• LogD (pH = 7.4): 3.2239943
• Log P: 3.376189
• 摩尔折射率: 101.1635 cm^3
• 极化性: 39.58571 Å^3
• 极化表面积: 56.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.73
• 极化表面积: 56.96 Å^2