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

• ChemBase编号: 666215
• 分子式: C14H12N6O5
• 平均质量: 344.28228
• 单一同位素质量: 344.08691751
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)NCc1nnn[nH]1
• InChI: InChI=1S/C14H12N6O5/c21-14(15-4-12-17-19-20-18-12)9-5-23-13(16-9)6-22-8-1-2-10-11(3-8)25-7-24-10/h1-3,5H,4,6-7H2,(H,15,21)(H,17,18,19,20)
• InChIKey: BXXWUZUCHJKRMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 82.7404 cm^3
• 极化性: 30.509945 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
• Acid pKa: 4.113039
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.509465
• LogD (pH = 7.4): -1.9109601
• Log P: -0.30806494

Provided by Chembridge

• 极化表面积: 137.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 9
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.11