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

• ChemBase编号: 741806
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCn1cncc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H21N5O3/c1-2-25-10-9-22-15-4-3-13(11-14(15)20-17(22)24)16(23)19-6-8-21-7-5-18-12-21/h3-5,7,11-12H,2,6,8-10H2,1H3,(H,19,23)(H,20,24)
• InChIKey: ODIWPHSWCWXUHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05023835
• LogD (pH = 7.4): 0.41409636
• Log P: 0.48148447
• 摩尔折射率: 94.8184 cm^3
• 极化性: 34.792854 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.32
• 极化表面积: 93.94 Å^2
• 可自由旋转的化学键: 8