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

• ChemBase编号: 603050
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(C(C)C)CCO)cccc1)O
• Canonical SMILES: OCCN(C(C)C)Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C24H34N2O3/c1-19(2)26(13-14-27)16-22-9-5-6-10-24(22)29-18-23(28)17-25-12-11-20-7-3-4-8-21(20)15-25/h3-10,19,23,27-28H,11-18H2,1-2H3
• InChIKey: YWOVDFZDLYUGBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-hydroxyethyl)(propan-2-yl)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-hydroxyethyl)(isopropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(2-{[(2-hydroxyethyl)(isopropyl)amino]methyl}phenoxy)propan-2-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -4.75

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.0652895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4545362
• LogD (pH = 7.4): 1.0726905
• Log P: 2.9929235
• 摩尔折射率: 118.4274 cm^3
• 极化性: 46.188427 Å^3
• 极化表面积: 56.17 Å^2