N-[2-(dimethylsulfamoyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 354732
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H26N2O4S/c1-16(2,20)10-9-13-5-7-14(8-6-13)15(19)17-11-12-23(21,22)18(3)4/h5-8,20H,9-12H2,1-4H3,(H,17,19)
• InChIKey: KRUNMRKEGSYVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.971569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60336065
• LogD (pH = 7.4): 0.60336083
• Log P: 0.60336083
• 摩尔折射率: 91.2771 cm^3
• 极化性: 35.621624 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.67
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7