3-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol

• ChemBase编号: 656500
• 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(CO)(C)C)OC)O)CCSCC1
• Canonical SMILES: OCC(CNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O)(C)C
• InChI: InChI=1S/C20H34N2O4S/c1-20(2,15-23)14-21-11-16-4-5-18(19(10-16)25-3)26-13-17(24)12-22-6-8-27-9-7-22/h4-5,10,17,21,23-24H,6-9,11-15H2,1-3H3
• InChIKey: NRAHQGVILNQZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-({4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.038306
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.029148
• LogD (pH = 7.4): -1.0430226
• Log P: 1.3072534
• 摩尔折射率: 111.4911 cm^3
• 极化性: 44.0864 Å^3
• 极化表面积: 74.19 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: 3
• Log P: 1.7
• LOG S: -1.95
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10