2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 571111
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(c2c(c(on2)C)COC)n(nc(n1)COc1ccccc1)CC(=O)O
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1CC(=O)O)COc1ccccc1
• InChI: InChI=1S/C17H18N4O5/c1-11-13(9-24-2)16(20-26-11)17-18-14(19-21(17)8-15(22)23)10-25-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,22,23)
• InChIKey: OVHCTXWPHGCTBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8842003
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4485888
• LogD (pH = 7.4): -1.1806401
• Log P: 2.070228
• 摩尔折射率: 113.695 cm^3
• 极化性: 35.060436 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: 1.15
• LOG S: -2.4
• 极化表面积: 112.5 Å^2
• 可自由旋转的化学键: 8