3-(azocan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 736958
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c([nH]cc1C)CN(C(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CN(C(=O)CCN1CCCCCCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H28N4O/c1-14-12-17-15(18-14)13-19(2)16(21)8-11-20-9-6-4-3-5-7-10-20/h12H,3-11,13H2,1-2H3,(H,17,18)
• InChIKey: PMJRXRPCYVPIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• 别名: 3-azocan-1-yl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.9996195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8965158
• LogD (pH = 7.4): -1.5719931
• Log P: 1.0956182
• 摩尔折射率: 85.2176 cm^3
• 极化性: 33.009644 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: 2.06
• LOG S: -3.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5