2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 418984
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(cc(ccc1OCC(=O)N1CCSCC1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCSCC1)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O2S/c1-22(2)15-19-14-18(17-6-4-3-5-7-17)8-9-20(19)25-16-21(24)23-10-12-26-13-11-23/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: RVZHOOPVSDRCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-1-(thiomorpholin-4-yl)ethanone
• 别名: N,N-dimethyl-1-{4-[2-oxo-2-(4-thiomorpholinyl)ethoxy]-3-biphenylyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.571026
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24730814
• LogD (pH = 7.4): 2.0214424
• Log P: 2.8837483
• 摩尔折射率: 109.2604 cm^3
• 极化性: 43.62374 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -2.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5