2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 636727
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1cn(nc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O4/c1-23-8-13(7-20-23)21-18(25)10-24-5-4-15-14(9-24)19(22-28-15)12-2-3-16-17(6-12)27-11-26-16/h2-3,6-8H,4-5,9-11H2,1H3,(H,21,25)
• InChIKey: HXXMJXINPWWDND-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]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36142018
• LogD (pH = 7.4): 0.98845273
• Log P: 1.0068306
• 摩尔折射率: 113.1366 cm^3
• 极化性: 39.041077 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 4