2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 489465
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: n1c(cc(o1)CN(C(=O)COc1cc2c(OCO2)cc1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O5/c1-22(10-15-8-16(21-27-15)13-4-6-20-7-5-13)19(23)11-24-14-2-3-17-18(9-14)26-12-25-17/h2-9H,10-12H2,1H3
• InChIKey: XXABFTRJEJOTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.554512
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3768301
• LogD (pH = 7.4): 1.381563
• Log P: 1.3816237
• 摩尔折射率: 94.5277 cm^3
• 极化性: 37.6958 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6