2-{[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methylphenol

• ChemBase编号: 707166
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c12c(noc1CCN(C2)Cc1c(c(ccc1)C)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cccc(c1O)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c1-13-3-2-4-15(21(13)24)10-23-8-7-17-16(11-23)20(22-27-17)14-5-6-18-19(9-14)26-12-25-18/h2-6,9,24H,7-8,10-12H2,1H3
• InChIKey: SERAFXNPOFFDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.301239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7383156
• LogD (pH = 7.4): 2.4729664
• Log P: 3.17866
• 摩尔折射率: 101.506 cm^3
• 极化性: 39.765186 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.45
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 3