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

• ChemBase编号: 585757
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CCOC)Cc1nc(on1)C(C)(C)C
• Canonical SMILES: COCCn1c(=O)n(c2c1ccc(c2)C(=O)O)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C18H22N4O5/c1-18(2,3)16-19-14(20-27-16)10-22-13-9-11(15(23)24)5-6-12(13)21(17(22)25)7-8-26-4/h5-6,9H,7-8,10H2,1-4H3,(H,23,24)
• InChIKey: NWMFWLYIFLYLDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.973051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.66904
• LogD (pH = 7.4): 0.0045873197
• Log P: 3.2049766
• 摩尔折射率: 97.4088 cm^3
• 极化性: 36.265038 Å^3
• 极化表面积: 109.0 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: 2.15
• LOG S: -3.77
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 7