4-[(dimethylamino)methyl]-1-(quinoxalin-2-yl)azepan-4-ol

• ChemBase编号: 703518
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(N2CCC(CN(C)C)(O)CCC2)cnc2c1cccc2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H24N4O/c1-20(2)13-17(22)8-5-10-21(11-9-17)16-12-18-14-6-3-4-7-15(14)19-16/h3-4,6-7,12,22H,5,8-11,13H2,1-2H3
• InChIKey: HEIMSGVMBLDQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(quinoxalin-2-yl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(quinoxalin-2-yl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-quinoxalinyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5951724
• LogD (pH = 7.4): -0.27600345
• Log P: 1.7794152
• 摩尔折射率: 88.4701 cm^3
• 极化性: 35.19925 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.89
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3