2-{3-[(2-methoxyphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 448821
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)CC(=O)O)CN1C(=O)OCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CN1CCOC1=O)CC(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-24-12-5-3-2-4-11(12)8-13-17-14(20(18-13)10-15(21)22)9-19-6-7-25-16(19)23/h2-5H,6-10H2,1H3,(H,21,22)
• InChIKey: IJIVPYYWMXTYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methoxyphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(2-methoxyphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-(2-methoxybenzyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2932475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0300096
• LogD (pH = 7.4): -2.3095648
• Log P: 1.167109
• 摩尔折射率: 97.8251 cm^3
• 极化性: 33.003857 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.06
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 7