2-[3-(2-methoxyethyl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 763168
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: c1(n(nc(n1)CCOC)c1c(C(=O)O)cccc1)c1c(c(on1)C)COC
• Canonical SMILES: COCCc1nn(c(n1)c1noc(c1COC)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-11-13(10-26-3)16(21-27-11)17-19-15(8-9-25-2)20-22(17)14-7-5-4-6-12(14)18(23)24/h4-7H,8-10H2,1-3H3,(H,23,24)
• InChIKey: QJHPSJUPIYUWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[3-(2-methoxyethyl)-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-{3-(2-methoxyethyl)-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3388162
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.091756724
• LogD (pH = 7.4): -1.2240953
• Log P: 2.240281
• 摩尔折射率: 109.5156 cm^3
• 极化性: 37.455006 Å^3
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 8