2-(azepan-1-yl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 599800
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C16H26N4O/c21-15(11-19-8-3-1-2-4-9-19)18-12-16(5-6-16)13-20-10-7-17-14-20/h7,10,14H,1-6,8-9,11-13H2,(H,18,21)
• InChIKey: NBIQEJQDCKMWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-azepan-1-yl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.638931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1750412
• LogD (pH = 7.4): 0.0565367
• Log P: 0.85465693
• 摩尔折射率: 83.2976 cm^3
• 极化性: 32.359093 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6