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

• ChemBase编号: 757138
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H24ClN3O2/c1-21(2)9-13-10-22(6-7-24-12-13)11-14-8-17(23)15-4-3-5-16(19)18(15)20-14/h3-5,8,13H,6-7,9-12H2,1-2H3,(H,20,23)
• InChIKey: RFATYAVLNZDEIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.086872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1640809
• LogD (pH = 7.4): 0.12866743
• Log P: 1.835868
• 摩尔折射率: 96.4365 cm^3
• 极化性: 39.02115 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: 2.86
• LOG S: -3.19
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4