2-(2-methoxy-4-methylphenoxymethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 825185
• 分子式: C15H16N6O4
• 平均质量: 344.32534
• 单一同位素质量: 344.12330302
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1nnn[nH]1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H16N6O4/c1-9-3-4-11(12(5-9)23-2)24-8-14-17-10(7-25-14)15(22)16-6-13-18-20-21-19-13/h3-5,7H,6,8H2,1-2H3,(H,16,22)(H,18,19,20,21)
• InChIKey: AYEIZCSVJZVPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.47
• 极化表面积: 128.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 2
• Log P: -0.64

JChem

• 摩尔折射率: 88.4779 cm^3
• 极化性: 32.21626 Å^3
• 极化表面积: 128.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.113039
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.77694833
• LogD (pH = 7.4): -1.1784434
• Log P: 0.4244517