1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 380369
• 分子式: C20H34N2O4S
• 平均质量: 398.55996
• 单一同位素质量: 398.22392858
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(OC)(C)C)OC)O)CCSCC1
• Canonical SMILES: COC(CNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O)(C)C
• InChI: InChI=1S/C20H34N2O4S/c1-20(2,25-4)15-21-12-16-5-6-18(19(11-16)24-3)26-14-17(23)13-22-7-9-27-10-8-22/h5-6,11,17,21,23H,7-10,12-15H2,1-4H3
• InChIKey: CXOHYYOEJLSMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7022617
• LogD (pH = 7.4): -0.6638077
• Log P: 1.6158967
• 摩尔折射率: 111.6746 cm^3
• 极化性: 44.15871 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.33
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9