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

• ChemBase编号: 353249
• 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)NCCn1cnnc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C16H20N6O3/c1-2-25-8-7-22-14-4-3-12(9-13(14)20-16(22)24)15(23)17-5-6-21-10-18-19-11-21/h3-4,9-11H,2,5-8H2,1H3,(H,17,23)(H,20,24)
• InChIKey: NXNDJWHYCBHUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.47923943
• LogD (pH = 7.4): -0.47897252
• Log P: -0.4789672
• 摩尔折射率: 95.0346 cm^3
• 极化性: 33.95232 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.94
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 8