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

• ChemBase编号: 456263
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H26N4O/c1-21-16-9-5-4-8-15(16)20-17(21)10-11-19-18(23)14-22-12-6-2-3-7-13-22/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,19,23)
• InChIKey: LKOPQNRHSDHEOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.775964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.907606
• LogD (pH = 7.4): 0.98759776
• Log P: 1.9244076
• 摩尔折射率: 91.9808 cm^3
• 极化性: 36.84359 Å^3
• 极化表面积: 50.16 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: 3.35
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5