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

• ChemBase编号: 702356
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(noc1CCN(C2)Cc1nc2c([nH]1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc2c1CN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H18N4O3/c1-2-4-16-15(3-1)22-20(23-16)11-25-8-7-17-14(10-25)21(24-28-17)13-5-6-18-19(9-13)27-12-26-18/h1-6,9H,7-8,10-12H2,(H,22,23)
• InChIKey: RPOJLNXRDQAFPE-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}-1H-1,3-benzodiazole
• 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}-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.480142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8495744
• LogD (pH = 7.4): 2.7136729
• Log P: 2.7505832
• 摩尔折射率: 102.7214 cm^3
• 极化性: 41.72092 Å^3
• 极化表面积: 76.41 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: 2.92
• LOG S: -3.42
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 3