N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 674513
• 分子式: C15H16N6O4
• 平均质量: 344.32534
• 单一同位素质量: 344.12330302
• SMILES: c1(c(c(on1)C)COC)C(=O)Nc1c(n2nnnc2)ccc(c1)OC
• Canonical SMILES: COCc1c(C)onc1C(=O)Nc1cc(OC)ccc1n1cnnn1
• InChI: InChI=1S/C15H16N6O4/c1-9-11(7-23-2)14(18-25-9)15(22)17-12-6-10(24-3)4-5-13(12)21-8-16-19-20-21/h4-6,8H,7H2,1-3H3,(H,17,22)
• InChIKey: MURALJDVOOZCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.732044
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7705932
• LogD (pH = 7.4): 0.7687011
• Log P: 0.7706175
• 摩尔折射率: 92.7764 cm^3
• 极化性: 33.03571 Å^3
• 极化表面积: 117.19 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: 1
• Log P: 0.42
• LOG S: -2.07
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6