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

• ChemBase编号: 596195
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CCO)C)cccc1)O
• Canonical SMILES: OCCN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C22H30N2O3/c1-23(12-13-25)14-20-8-4-5-9-22(20)27-17-21(26)16-24-11-10-18-6-2-3-7-19(18)15-24/h2-9,21,25-26H,10-17H2,1H3
• InChIKey: WAZYRJFARNNFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7135403
• LogD (pH = 7.4): 0.799308
• Log P: 2.2195406
• 摩尔折射率: 109.26 cm^3
• 极化性: 42.499992 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.8
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9