2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 400401
• 分子式: C16H15N5O6
• 平均质量: 373.3202
• 单一同位素质量: 373.10223323
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H15N5O6/c1-8(14-19-16(23)21-20-14)17-15(22)10-5-25-13(18-10)6-24-9-2-3-11-12(4-9)27-7-26-11/h2-5,8H,6-7H2,1H3,(H,17,22)(H2,19,20,21,23)
• InChIKey: JTAFOIRJTVDMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382374
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.3482143
• LogD (pH = 7.4): 0.3091025
• Log P: 0.34874052
• 摩尔折射率: 87.6406 cm^3
• 极化性: 33.704655 Å^3
• 极化表面积: 136.31 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: 8
• 质子供体: 3
• Log P: -1.35
• LOG S: -2.08
• 极化表面积: 144.36 Å^2
• 可自由旋转的化学键: 6