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

• ChemBase编号: 690448
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc([nH]n1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H20N6O3/c1-3-25-7-6-22-13-5-4-11(8-12(13)19-16(22)24)15(23)17-9-14-18-10(2)20-21-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,23)(H,19,24)(H,18,20,21)
• InChIKey: SCXFZDJZPPTIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8612996
• LogD (pH = 7.4): 0.8523069
• Log P: 0.8617576
• 摩尔折射率: 94.3034 cm^3
• 极化性: 33.867287 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 117.69 Å^2
• 可自由旋转的化学键: 7