2-[2-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 773291
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1c(OCCO)cccc1)C)C
• Canonical SMILES: OCCOc1ccccc1CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C21H28N2O2/c1-22(14-19-9-5-6-10-21(19)25-12-11-24)16-20-13-17-7-3-4-8-18(17)15-23(20)2/h3-10,20,24H,11-16H2,1-2H3
• InChIKey: HXOAJINNPYAOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)phenoxy]ethanol
• 别名: 2-[2-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22539885
• LogD (pH = 7.4): 1.5413085
• Log P: 2.9096425
• 摩尔折射率: 102.9677 cm^3
• 极化性: 40.05665 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7