({4-[(8-methoxyquinolin-2-yl)methyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

• ChemBase编号: 577562
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(CN(C)C)COCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C19H27N3O2/c1-21(2)11-15-12-22(9-10-24-14-15)13-17-8-7-16-5-4-6-18(23-3)19(16)20-17/h4-8,15H,9-14H2,1-3H3
• InChIKey: IAKBXQAMFJAVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.013309
• LogD (pH = 7.4): -0.364588
• Log P: 1.8500278
• 摩尔折射率: 96.114 cm^3
• 极化性: 39.084064 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.23
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5