N-(2-ethyl-6-methylphenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 329199
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2c(cccc2CC)C)CC1
• Canonical SMILES: CCc1cccc(c1NC(=O)N1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C14H20N2O3S/c1-3-12-6-4-5-11(2)13(12)15-14(17)16-7-9-20(18,19)10-8-16/h4-6H,3,7-10H2,1-2H3,(H,15,17)
• InChIKey: FLMUCHBIBLOLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-6-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-ethyl-6-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(2-ethyl-6-methylphenyl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.456531
• LogD (pH = 7.4): 1.4565308
• Log P: 1.456531
• 摩尔折射率: 79.6763 cm^3
• 极化性: 30.710535 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.2
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2