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

• ChemBase编号: 719602
• 分子式: C20H35N3O2S
• 平均质量: 381.5758
• 单一同位素质量: 381.24499838
• SMILES: N1(CC(COc2c(CNCCN(CC)CC)cccc2)O)CCSCC1
• Canonical SMILES: CCN(CCNCc1ccccc1OCC(CN1CCSCC1)O)CC
• InChI: InChI=1S/C20H35N3O2S/c1-3-22(4-2)10-9-21-15-18-7-5-6-8-20(18)25-17-19(24)16-23-11-13-26-14-12-23/h5-8,19,21,24H,3-4,9-17H2,1-2H3
• InChIKey: BCCFHRRNGQELDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8507314
• LogD (pH = 7.4): -0.6190896
• Log P: 1.8556522
• 摩尔折射率: 112.6272 cm^3
• 极化性: 44.325188 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -1.29
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9