2-(2,3-dimethylphenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 573293
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(N(CCNC(=O)COc1c(c(ccc1)C)C)C)C
• Canonical SMILES: O=C(COc1cccc(c1C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H22N2O4S/c1-11-6-5-7-13(12(11)2)20-10-14(17)15-8-9-16(3)21(4,18)19/h5-7H,8-10H2,1-4H3,(H,15,17)
• InChIKey: IDPTTYMFZQDSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(2,3-dimethylphenoxy)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.909843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47771177
• LogD (pH = 7.4): 0.47771174
• Log P: 0.47771177
• 摩尔折射率: 81.2984 cm^3
• 极化性: 32.148865 Å^3
• 极化表面积: 75.71 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: 1.86
• LOG S: -3.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6