{[2-(isoquinolin-1-yloxy)phenyl]methyl}dimethylamine

• ChemBase编号: 694099
• 分子式: C18H18N2O
• 平均质量: 278.34832
• 单一同位素质量: 278.14191321
• SMILES: c1(Oc2c(CN(C)C)cccc2)nccc2c1cccc2
• Canonical SMILES: CN(Cc1ccccc1Oc1nccc2c1cccc2)C
• InChI: InChI=1S/C18H18N2O/c1-20(2)13-15-8-4-6-10-17(15)21-18-16-9-5-3-7-14(16)11-12-19-18/h3-12H,13H2,1-2H3
• InChIKey: MTKMNIBORWGTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(isoquinolin-1-yloxy)phenyl]methyl}dimethylamine
• IUPAC传统名: {[2-(isoquinolin-1-yloxy)phenyl]methyl}dimethylamine
• 别名: 1-[2-(isoquinolin-1-yloxy)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1241592
• LogD (pH = 7.4): 2.8984802
• Log P: 3.7811916
• 摩尔折射率: 85.4483 cm^3
• 极化性: 34.425865 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4