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

• ChemBase编号: 793259
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: n1(c(nc(n1)c1ccncc1)CN1C(=O)OCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1c1ccccc1C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H15N5O4/c24-17(25)13-3-1-2-4-14(13)23-15(11-22-9-10-27-18(22)26)20-16(21-23)12-5-7-19-8-6-12/h1-8H,9-11H2,(H,24,25)
• InChIKey: GJEYHBGCKXMZKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4947908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26550123
• LogD (pH = 7.4): -1.5952702
• Log P: 1.473471
• 摩尔折射率: 105.8997 cm^3
• 极化性: 36.806767 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5