(isoquinolin-5-ylmethyl)[2-(4-methoxyphenoxy)ethyl]methylamine

• ChemBase编号: 791621
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c2c(cncc2)ccc1)CN(CCOc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCCN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H22N2O2/c1-22(12-13-24-19-8-6-18(23-2)7-9-19)15-17-5-3-4-16-14-21-11-10-20(16)17/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: PPLFKEZYDCIQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)[2-(4-methoxyphenoxy)ethyl]methylamine
• IUPAC传统名: (isoquinolin-5-ylmethyl)[2-(4-methoxyphenoxy)ethyl]methylamine
• 别名: (isoquinolin-5-ylmethyl)[2-(4-methoxyphenoxy)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15111455
• LogD (pH = 7.4): 1.4673878
• Log P: 3.1728253
• 摩尔折射率: 95.9094 cm^3
• 极化性: 38.67664 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.77
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7