1-{4-[(4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 339548
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C18H23N3O3/c1-24-13-18(23)21-8-4-7-20(9-10-21)12-14-11-17(22)15-5-2-3-6-16(15)19-14/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,19,22)
• InChIKey: ROTSQZOPLWIFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(4-hydroxyquinolin-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.02341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06659511
• LogD (pH = 7.4): 0.77301365
• Log P: 0.8100559
• 摩尔折射率: 91.6208 cm^3
• 极化性: 36.813705 Å^3
• 极化表面积: 65.9 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: 1.69
• LOG S: -3.04
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4