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

• ChemBase编号: 511370
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1noc(c1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O5/c1-11-6-17(21-27-11)20-18(24)9-23-5-4-14-13(8-23)19(22-28-14)12-2-3-15-16(7-12)26-10-25-15/h2-3,6-7H,4-5,8-10H2,1H3,(H,20,21,24)
• InChIKey: IHOZMROXEKUZQY-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-(5-methyl-1,2-oxazol-3-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-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3322545
• LogD (pH = 7.4): 1.7290825
• Log P: 1.7375348
• 摩尔折射率: 101.1384 cm^3
• 极化性: 38.245922 Å^3
• 极化表面积: 102.86 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: 8
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.93
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 4