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

• ChemBase编号: 321938
• 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(CCOC)C)ccc1)O
• Canonical SMILES: COCCN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H32N2O3/c1-24(12-13-27-2)15-19-6-5-9-23(14-19)28-18-22(26)17-25-11-10-20-7-3-4-8-21(20)16-25/h3-9,14,22,26H,10-13,15-18H2,1-2H3
• InChIKey: PPWLMXZSUDBVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2-methoxyethyl)(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-(3-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[(2-methoxyethyl)(methyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5135083
• LogD (pH = 7.4): 1.0209444
• Log P: 2.862667
• 摩尔折射率: 114.0112 cm^3
• 极化性: 44.417797 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.14
• LOG S: -2.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9