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

• ChemBase编号: 353127
• 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(COc1ccc(CN(CCOC)C)cc1)O
• Canonical SMILES: COCCN(Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H32N2O3/c1-24(13-14-27-2)15-19-7-9-23(10-8-19)28-18-22(26)17-25-12-11-20-5-3-4-6-21(20)16-25/h3-10,22,26H,11-18H2,1-2H3
• InChIKey: BZQIZCOULPVEJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6158745
• LogD (pH = 7.4): 0.9090992
• Log P: 2.862667
• 摩尔折射率: 114.0112 cm^3
• 极化性: 44.417763 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