[1-(6-ethyl-2-methylquinoline-4-carbonyl)azepan-2-yl]methanol

• ChemBase编号: 736370
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1C(CO)CCCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCCC1CO
• InChI: InChI=1S/C20H26N2O2/c1-3-15-8-9-19-17(12-15)18(11-14(2)21-19)20(24)22-10-6-4-5-7-16(22)13-23/h8-9,11-12,16,23H,3-7,10,13H2,1-2H3
• InChIKey: ZLVFLFQQBDSJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-ethyl-2-methylquinoline-4-carbonyl)azepan-2-yl]methanol
• IUPAC传统名: [1-(6-ethyl-2-methylquinoline-4-carbonyl)azepan-2-yl]methanol
• 别名: {1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-2-azepanyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1779802
• LogD (pH = 7.4): 3.1827912
• Log P: 3.182853
• 摩尔折射率: 95.7903 cm^3
• 极化性: 37.941322 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3