{3-[2-(isoquinolin-5-yl)phenoxy]propyl}(methyl)amine

• ChemBase编号: 657454
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c1(c2c(OCCCNC)cccc2)c2c(cncc2)ccc1
• Canonical SMILES: CNCCCOc1ccccc1c1cccc2c1ccnc2
• InChI: InChI=1S/C19H20N2O/c1-20-11-5-13-22-19-9-3-2-7-18(19)17-8-4-6-15-14-21-12-10-16(15)17/h2-4,6-10,12,14,20H,5,11,13H2,1H3
• InChIKey: YJFUWHOXRHFBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(isoquinolin-5-yl)phenoxy]propyl}(methyl)amine
• IUPAC传统名: {3-[2-(isoquinolin-5-yl)phenoxy]propyl}(methyl)amine
• 别名: 3-(2-isoquinolin-5-ylphenoxy)-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37720704
• LogD (pH = 7.4): 0.33517036
• Log P: 2.9301605
• 摩尔折射率: 89.5405 cm^3
• 极化性: 37.65933 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.88
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6