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

• ChemBase编号: 441301
• 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(COc1cc(CN(CCO)CC)ccc1)O
• Canonical SMILES: OCCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)CC
• InChI: InChI=1S/C23H32N2O3/c1-2-24(12-13-26)15-19-6-5-9-23(14-19)28-18-22(27)17-25-11-10-20-7-3-4-8-21(20)16-25/h3-9,14,22,26-27H,2,10-13,15-18H2,1H3
• InChIKey: OSYJOLRMAWPSEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0754716
• LogD (pH = 7.4): 0.39056173
• Log P: 2.5763485
• 摩尔折射率: 114.0086 cm^3
• 极化性: 44.343887 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