2-[3-(2-methoxyethyl)-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 653018
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: n1(c(nc(n1)CCOC)CSc1oc(nn1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: COCCc1nn(c(n1)CSc1nnc(o1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H17N5O4S/c1-10-18-19-16(25-10)26-9-14-17-13(7-8-24-2)20-21(14)12-6-4-3-5-11(12)15(22)23/h3-6H,7-9H2,1-2H3,(H,22,23)
• InChIKey: GPBKMSOXWZIWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.14

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.3566904
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.74349064
• LogD (pH = 7.4): -2.0703855
• Log P: 1.3899518
• 摩尔折射率: 98.3129 cm^3
• 极化性: 36.485477 Å^3
• 极化表面积: 116.16 Å^2