1-(2-ethoxyethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 543525
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nnc(o1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H19N5O4/c1-3-24-7-6-21-13-5-4-11(8-12(13)18-16(21)23)15(22)17-9-14-20-19-10(2)25-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: ULZXDMRTQFQGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.725926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52329856
• LogD (pH = 7.4): -0.52330035
• Log P: -0.52329844
• 摩尔折射率: 92.1838 cm^3
• 极化性: 33.095673 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.73
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 7