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

• ChemBase编号: 830204
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN(C)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(C)C
• InChI: InChI=1S/C21H28N2O2/c1-22(2)13-17-6-5-9-21(12-17)25-16-20(24)15-23-11-10-18-7-3-4-8-19(18)14-23/h3-9,12,20,24H,10-11,13-16H2,1-2H3
• InChIKey: JZSKSVLQJMXROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.721726
• LogD (pH = 7.4): 0.75365674
• Log P: 2.9096425
• 摩尔折射率: 102.9677 cm^3
• 极化性: 40.056683 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.07
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6