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

• ChemBase编号: 611933
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CCN(C)C)C)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(CCN(C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-25(2)14-15-26(3)16-22-10-6-7-11-24(22)29-19-23(28)18-27-13-12-20-8-4-5-9-21(20)17-27/h4-11,23,28H,12-19H2,1-3H3
• InChIKey: OZKLAMHMRXYRBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9827762
• LogD (pH = 7.4): 0.35887995
• Log P: 2.928287
• 摩尔折射率: 120.9868 cm^3
• 极化性: 47.11604 Å^3
• 极化表面积: 39.18 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: 4.08
• LOG S: -4.58
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10