4-[(dimethylamino)methyl]-1-(6-ethyl-2-methylquinoline-4-carbonyl)azepan-4-ol

• ChemBase编号: 401250
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-17-7-8-20-18(14-17)19(13-16(2)23-20)21(26)25-11-6-9-22(27,10-12-25)15-24(3)4/h7-8,13-14,27H,5-6,9-12,15H2,1-4H3
• InChIKey: LMNMIVHKZFBLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(6-ethyl-2-methylquinoline-4-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(6-ethyl-2-methylquinoline-4-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9844848
• LogD (pH = 7.4): 0.5292029
• Log P: 2.2960887
• 摩尔折射率: 109.3624 cm^3
• 极化性: 43.154884 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4