1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 603758
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(noc2CCN(C1)C(=O)CC1=CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)CC1=CCCCC1
• InChI: InChI=1S/C21H22N2O4/c24-20(10-14-4-2-1-3-5-14)23-9-8-17-16(12-23)21(22-27-17)15-6-7-18-19(11-15)26-13-25-18/h4,6-7,11H,1-3,5,8-10,12-13H2
• InChIKey: FQFRZSIMRLFWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(cyclohex-1-en-1-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(1-cyclohexen-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7901034
• LogD (pH = 7.4): 2.790104
• Log P: 2.790104
• 摩尔折射率: 100.7698 cm^3
• 极化性: 39.48668 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3