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

• ChemBase编号: 319010
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(cc1)CNCCCSC)O
• Canonical SMILES: CSCCCNCc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C23H32N2O2S/c1-28-14-4-12-24-15-19-7-9-23(10-8-19)27-18-22(26)17-25-13-11-20-5-2-3-6-21(20)16-25/h2-3,5-10,22,24,26H,4,11-18H2,1H3
• InChIKey: VCOMRRPEAXIYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.257096
• LogD (pH = 7.4): 0.5188663
• Log P: 3.5348308
• 摩尔折射率: 119.5103 cm^3
• 极化性: 46.79973 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.85
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10