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

• ChemBase编号: 851937
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c12c(c3ccc(CNC(COC)C)cc3)cccc1CNCC2
• Canonical SMILES: COCC(NCc1ccc(cc1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C20H26N2O/c1-15(14-23-2)22-12-16-6-8-17(9-7-16)19-5-3-4-18-13-21-11-10-20(18)19/h3-9,15,21-22H,10-14H2,1-2H3
• InChIKey: YZHJESZHVHXJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1090388
• LogD (pH = 7.4): -0.5956454
• Log P: 3.1466568
• 摩尔折射率: 96.4621 cm^3
• 极化性: 39.056984 Å^3
• 极化表面积: 33.29 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: 2
• Log P: 2.91
• LOG S: -2.94
• 极化表面积: 33.29 Å^2
• 可自由旋转的化学键: 6