{[2-ethoxy-5-(isoquinolin-5-yl)phenyl]methyl}(methyl)amine

• ChemBase编号: 748720
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c1(c2cc(c(cc2)OCC)CNC)c2c(cncc2)ccc1
• Canonical SMILES: CNCc1cc(ccc1OCC)c1cccc2c1ccnc2
• InChI: InChI=1S/C19H20N2O/c1-3-22-19-8-7-14(11-16(19)12-20-2)17-6-4-5-15-13-21-10-9-18(15)17/h4-11,13,20H,3,12H2,1-2H3
• InChIKey: JXVYIQMGOJETRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-ethoxy-5-(isoquinolin-5-yl)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[2-ethoxy-5-(isoquinolin-5-yl)phenyl]methyl}(methyl)amine
• 别名: (2-ethoxy-5-isoquinolin-5-ylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.018738916
• LogD (pH = 7.4): 1.4518548
• Log P: 3.149761
• 摩尔折射率: 89.9473 cm^3
• 极化性: 37.64806 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.19
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5