2-(2,5-dimethylphenoxy)-N-(2-methanesulfonylethyl)propanamide

• ChemBase编号: 542499
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: S(=O)(=O)(CCNC(=O)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H21NO4S/c1-10-5-6-11(2)13(9-10)19-12(3)14(16)15-7-8-20(4,17)18/h5-6,9,12H,7-8H2,1-4H3,(H,15,16)
• InChIKey: CODIZDLHEITVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-(2-methanesulfonylethyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-(2-methanesulfonylethyl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(methylsulfonyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.841372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9855909
• LogD (pH = 7.4): 0.9855909
• Log P: 0.9855909
• 摩尔折射率: 77.9684 cm^3
• 极化性: 30.996355 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.63
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6