2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 783571
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)N(C)C)CCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-10-16(2)21-18(11-15)19(26)12-17(22-21)13-24-6-5-7-25(9-8-24)14-20(27)23(3)4/h10-12H,5-9,13-14H2,1-4H3,(H,22,26)
• InChIKey: ZEHLSCMWCWXFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 10.553603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32661605
• LogD (pH = 7.4): 1.390421
• Log P: 1.9025187
• 摩尔折射率: 108.6788 cm^3
• 极化性: 43.03365 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4