1-[2-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 568086
• 分子式: C21H37N3O2S
• 平均质量: 395.60238
• 单一同位素质量: 395.26064844
• SMILES: N1(CC(COc2c(CNCC(CN(C)C)(C)C)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCC(CN(C)C)(C)C
• InChI: InChI=1S/C21H37N3O2S/c1-21(2,17-23(3)4)16-22-13-18-7-5-6-8-20(18)26-15-19(25)14-24-9-11-27-12-10-24/h5-8,19,22,25H,9-17H2,1-4H3
• InChIKey: HTBSMWCZWUKVAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3176312
• LogD (pH = 7.4): -1.0830323
• Log P: 2.1736712
• 摩尔折射率: 116.7547 cm^3
• 极化性: 46.169487 Å^3
• 极化表面积: 47.97 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -1.25
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10