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

• ChemBase编号: 735234
• 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(COc1cc(CN(CCN(C)C)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(CCN(C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-25(2)13-14-26(3)16-20-7-6-10-24(15-20)29-19-23(28)18-27-12-11-21-8-4-5-9-22(21)17-27/h4-10,15,23,28H,11-14,16-19H2,1-3H3
• InChIKey: FUYMBRNAKWGEFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0784235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1078253
• LogD (pH = 7.4): 0.26158372
• Log P: 2.928287
• 摩尔折射率: 120.9868 cm^3
• 极化性: 47.11582 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