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

• ChemBase编号: 691003
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(CCO)CCO)cc1)O
• Canonical SMILES: OCCN(Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O)CCO
• InChI: InChI=1S/C23H32N2O4/c26-13-11-24(12-14-27)15-19-5-7-23(8-6-19)29-18-22(28)17-25-10-9-20-3-1-2-4-21(20)16-25/h1-8,22,26-28H,9-18H2
• InChIKey: GBXSCAXCOMKNAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052607
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.831
• LogD (pH = 7.4): -0.2912585
• Log P: 1.5294385
• 摩尔折射率: 115.5523 cm^3
• 极化性: 44.953556 Å^3
• 极化表面积: 76.4 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: 6
• 质子供体: 3
• Log P: 2.0
• LOG S: -1.27
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 11