{[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl}(methyl)amine

• ChemBase编号: 592056
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1(c2cc(c(cc2)OC)CNC)c2c(CNCC2)ccc1
• Canonical SMILES: CNCc1cc(ccc1OC)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H22N2O/c1-19-11-15-10-13(6-7-18(15)21-2)16-5-3-4-14-12-20-9-8-17(14)16/h3-7,10,19-20H,8-9,11-12H2,1-2H3
• InChIKey: IFEPXRONJJYJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl}(methyl)amine
• 别名: 1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6303878
• LogD (pH = 7.4): -1.1055883
• Log P: 2.6193862
• 摩尔折射率: 87.463 cm^3
• 极化性: 35.343807 Å^3
• 极化表面积: 33.29 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: 2
• Log P: 2.28
• LOG S: -2.2
• 极化表面积: 33.29 Å^2
• 可自由旋转的化学键: 4