1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 423814
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: N1(CC(COc2c(cc(CNC(C)(C)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNC(C)(C)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C19H32N2O3S/c1-19(2,3)20-12-15-5-6-17(18(11-15)23-4)24-14-16(22)13-21-7-9-25-10-8-21/h5-6,11,16,20,22H,7-10,12-14H2,1-4H3
• InChIKey: FBYGYPSPOHNEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3846085
• LogD (pH = 7.4): -0.73048663
• Log P: 2.01968
• 摩尔折射率: 105.3797 cm^3
• 极化性: 41.623802 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.36
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8