2-(dimethylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 566325
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H29N3O3S/c1-16-10-12-18(13-11-16)28(26,27)23-15-7-14-22-21(25)20(24(3)4)19-9-6-5-8-17(19)2/h5-6,8-13,20,23H,7,14-15H2,1-4H3,(H,22,25)
• InChIKey: LTGQCSYIRKUWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(4-methylbenzenesulfonamido)propyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.404333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8402601
• LogD (pH = 7.4): 2.4358943
• Log P: 2.7395458
• 摩尔折射率: 113.2409 cm^3
• 极化性: 44.34371 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.88
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8