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

• ChemBase编号: 358055
• 分子式: C28H34N2O3
• 平均质量: 446.58116
• 单一同位素质量: 446.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCc2cc(OC)ccc2)cccc1)O
• Canonical SMILES: COc1cccc(c1)CCNCc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C28H34N2O3/c1-32-27-11-6-7-22(17-27)13-15-29-18-24-9-4-5-12-28(24)33-21-26(31)20-30-16-14-23-8-2-3-10-25(23)19-30/h2-12,17,26,29,31H,13-16,18-21H2,1H3
• InChIKey: VKXRRVTUOUECCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3264983
• LogD (pH = 7.4): 1.7400538
• Log P: 4.3820577
• 摩尔折射率: 133.5038 cm^3
• 极化性: 52.09676 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.58
• LOG S: -4.18
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10