3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol

• ChemBase编号: 415124
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(CN(C)C)COCC1)O
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc2cccc(c2nc1O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-4-6-16-9-17(19(23)20-18(14)16)12-22-7-8-24-13-15(11-22)10-21(2)3/h4-6,9,15H,7-8,10-13H2,1-3H3,(H,20,23)
• InChIKey: CJUZAQUGPGKCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol
• IUPAC传统名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol
• 别名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-8-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.9666815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.379427
• LogD (pH = 7.4): 0.21543781
• Log P: 2.5067983
• 摩尔折射率: 97.5086 cm^3
• 极化性: 38.9265 Å^3
• 极化表面积: 48.83 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: 2.48
• LOG S: -2.71
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4