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

• ChemBase编号: 693969
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12c(noc1CCN(C2)CC(=O)NCc1ncccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)NCc1ccccn1
• InChI: InChI=1S/C21H20N4O4/c26-20(23-10-15-3-1-2-7-22-15)12-25-8-6-17-16(11-25)21(24-29-17)14-4-5-18-19(9-14)28-13-27-18/h1-5,7,9H,6,8,10-13H2,(H,23,26)
• InChIKey: MWEHEKKMWLRINS-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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.048125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29814085
• LogD (pH = 7.4): 1.118209
• Log P: 1.1496747
• 摩尔折射率: 104.6083 cm^3
• 极化性: 41.398003 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.58
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5