4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 433698
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S1(=O)(=O)CCN(C(=O)C(c2ccc(cc2)C)N(C)C)CC1
• Canonical SMILES: CN(C(C(=O)N1CCS(=O)(=O)CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C15H22N2O3S/c1-12-4-6-13(7-5-12)14(16(2)3)15(18)17-8-10-21(19,20)11-9-17/h4-7,14H,8-11H2,1-3H3
• InChIKey: WBMHQLUGMVBXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-(1,1-dioxidothiomorpholin-4-yl)-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21307282
• LogD (pH = 7.4): 0.40115875
• Log P: 0.4187699
• 摩尔折射率: 82.6892 cm^3
• 极化性: 33.01067 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.06
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3