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

• ChemBase编号: 532166
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: N1(CC(COc2c(cc(CN(C)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-18(2)11-14-4-5-16(17(10-14)21-3)22-13-15(20)12-19-6-8-23-9-7-19/h4-5,10,15,20H,6-9,11-13H2,1-3H3
• InChIKey: CGKGGRSVLFDVGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.802167
• LogD (pH = 7.4): -0.3549864
• Log P: 1.3487684
• 摩尔折射率: 96.8688 cm^3
• 极化性: 37.93996 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.39
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8