1-(2-methoxyethyl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 385932
• 分子式: C16H18N4O5S
• 平均质量: 378.40292
• 单一同位素质量: 378.0997907
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1nc(no1)CSC
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1onc(n1)CSC
• InChI: InChI=1S/C16H18N4O5S/c1-24-6-5-19-11-4-3-10(15(21)22)7-12(11)20(16(19)23)8-14-17-13(9-26-2)18-25-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: FRHNYOAARHXZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(2-methoxyethyl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2-methoxyethyl)-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9729447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4451169
• LogD (pH = 7.4): -1.2192965
• Log P: 1.9811559
• 摩尔折射率: 96.1866 cm^3
• 极化性: 35.756134 Å^3
• 极化表面积: 109.0 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 8