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

• ChemBase编号: 658035
• 分子式: C15H14N6O5
• 平均质量: 358.30886
• 单一同位素质量: 358.10256758
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H14N6O5/c1-8(14-18-20-21-19-14)16-15(22)10-5-24-13(17-10)6-23-9-2-3-11-12(4-9)26-7-25-11/h2-5,8H,6-7H2,1H3,(H,16,22)(H,18,19,20,21)
• InChIKey: RWPPXGSIZXYUQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046037
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.979005
• LogD (pH = 7.4): -1.3434486
• Log P: 0.2606993
• 摩尔折射率: 87.2343 cm^3
• 极化性: 32.32296 Å^3
• 极化表面积: 137.28 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: 9
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.5
• 极化表面积: 137.28 Å^2
• 可自由旋转的化学键: 6