2-(dimethylamino)-2-(3-methylphenyl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 746064
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N1CCSCC1
• Canonical SMILES: CN(C(C(=O)N1CCSCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C15H22N2OS/c1-12-5-4-6-13(11-12)14(16(2)3)15(18)17-7-9-19-10-8-17/h4-6,11,14H,7-10H2,1-3H3
• InChIKey: KKASQUDPGKFPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-(thiomorpholin-4-yl)ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-(4-thiomorpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22716445
• LogD (pH = 7.4): 1.819863
• Log P: 2.119572
• 摩尔折射率: 82.4475 cm^3
• 极化性: 31.893528 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3