N-[2-(azepan-1-yl)ethyl]-N-ethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 575219
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C(=O)(c1cc2nc[nH]c2cc1)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc[nH]2)CCN1CCCCCC1
• InChI: InChI=1S/C18H26N4O/c1-2-22(12-11-21-9-5-3-4-6-10-21)18(23)15-7-8-16-17(13-15)20-14-19-16/h7-8,13-14H,2-6,9-12H2,1H3,(H,19,20)
• InChIKey: DRZUPROVAFOLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.749095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9453582
• LogD (pH = 7.4): 0.8063721
• Log P: 2.2278838
• 摩尔折射率: 93.351 cm^3
• 极化性: 36.706947 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5