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

• ChemBase编号: 748533
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CCO)CC)cccc1)O
• Canonical SMILES: OCCN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)CC
• InChI: InChI=1S/C23H32N2O3/c1-2-24(13-14-26)16-21-9-5-6-10-23(21)28-18-22(27)17-25-12-11-19-7-3-4-8-20(19)15-25/h3-10,22,26-27H,2,11-18H2,1H3
• InChIKey: WAVYHKLLLQGOCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6031451
• LogD (pH = 7.4): 0.93484104
• Log P: 2.5763485
• 摩尔折射率: 114.0086 cm^3
• 极化性: 44.3441 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.35
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10