N-(2-chloro-4-fluoro-5-methylphenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 315059
• 分子式: C12H14ClFN2O3S
• 平均质量: 320.7675632
• 单一同位素质量: 320.03976922
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2c(cc(c(c2)C)F)Cl)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C12H14ClFN2O3S/c1-8-6-11(9(13)7-10(8)14)15-12(17)16-2-4-20(18,19)5-3-16/h6-7H,2-5H2,1H3,(H,15,17)
• InChIKey: FAVGGLQCQBRFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.211176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2452875
• LogD (pH = 7.4): 1.2452812
• Log P: 1.2452875
• 摩尔折射率: 75.0553 cm^3
• 极化性: 28.839972 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.02
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1