2-(dimethylamino)-N-(2-methanesulfonamidoethyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 562514
• 分子式: C14H23N3O3S
• 平均质量: 313.41572
• 单一同位素质量: 313.14601261
• SMILES: S(=O)(=O)(NCCNC(=O)C(c1cc(ccc1)C)N(C)C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCNS(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O3S/c1-11-6-5-7-12(10-11)13(17(2)3)14(18)15-8-9-16-21(4,19)20/h5-7,10,13,16H,8-9H2,1-4H3,(H,15,18)
• InChIKey: IMDAWVKOJIOBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methanesulfonamidoethyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methanesulfonamidoethyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.526952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8049667
• LogD (pH = 7.4): -0.22998127
• Log P: 0.051638626
• 摩尔折射率: 83.1853 cm^3
• 极化性: 33.042107 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.33
• LOG S: -2.62
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6