3-{2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 533957
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C1(=O)N(CCO1)CCNCc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCN1CCOC1=O
• InChI: InChI=1S/C24H31N3O4/c28-22(17-26-11-9-19-5-1-2-7-21(19)16-26)18-31-23-8-4-3-6-20(23)15-25-10-12-27-13-14-30-24(27)29/h1-8,22,25,28H,9-18H2
• InChIKey: SHGMJYLUVCQBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-({2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.078398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0985143
• LogD (pH = 7.4): 0.37522474
• Log P: 2.2198997
• 摩尔折射率: 119.6179 cm^3
• 极化性: 46.729206 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.57
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10