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

• ChemBase编号: 622452
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc(on1)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1noc(n1)CC
• InChI: InChI=1S/C17H21N5O4/c1-3-15-20-14(21-26-15)10-18-16(23)11-5-6-13-12(9-11)19-17(24)22(13)7-8-25-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: BEPWQSLJAVUELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.726473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6667945
• LogD (pH = 7.4): 1.6667926
• Log P: 1.6667947
• 摩尔折射率: 96.6849 cm^3
• 极化性: 34.920067 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.62
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8