[1-(2,6-dimethylquinoline-4-carbonyl)azepan-2-yl]methanol

• ChemBase编号: 427836
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2O2/c1-13-7-8-18-16(10-13)17(11-14(2)20-18)19(23)21-9-5-3-4-6-15(21)12-22/h7-8,10-11,15,22H,3-6,9,12H2,1-2H3
• InChIKey: KZSOMXNAAWZTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylquinoline-4-carbonyl)azepan-2-yl]methanol
• IUPAC传统名: [1-(2,6-dimethylquinoline-4-carbonyl)azepan-2-yl]methanol
• 别名: {1-[(2,6-dimethyl-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): 2.7332666
• LogD (pH = 7.4): 2.7382207
• Log P: 2.7382843
• 摩尔折射率: 91.1893 cm^3
• 极化性: 36.0972 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2