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

• ChemBase编号: 742493
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c12c(noc2CCN(C1)C(=O)CC(C)(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)CC(C)(C)C
• InChI: InChI=1S/C19H22N2O4/c1-19(2,3)9-17(22)21-7-6-14-13(10-21)18(20-25-14)12-4-5-15-16(8-12)24-11-23-15/h4-5,8H,6-7,9-11H2,1-3H3
• InChIKey: FMYNNILKJNNMNV-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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(3,3-dimethylbutanoyl)-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: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6257498
• LogD (pH = 7.4): 2.6257503
• Log P: 2.6257503
• 摩尔折射率: 92.3941 cm^3
• 极化性: 36.775665 Å^3
• 极化表面积: 64.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.32
• 极化表面积: 64.8 Å^2