2-(azepan-1-yl)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxoacetamide

• ChemBase编号: 711212
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC)N1CCCCCC1
• Canonical SMILES: CCN(C(=O)C(=O)N1CCCCCC1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H28N4O2/c1-3-23(19(25)20(26)24-11-6-4-5-7-12-24)13-10-18-21-16-9-8-15(2)14-17(16)22-18/h8-9,14H,3-7,10-13H2,1-2H3,(H,21,22)
• InChIKey: SDXCEHJLSHEYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0631347
• LogD (pH = 7.4): 2.4929764
• Log P: 2.503142
• 摩尔折射率: 101.7521 cm^3
• 极化性: 40.191513 Å^3
• 极化表面积: 69.3 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: 3.25
• LOG S: -4.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5