N-butyl-2-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]acetamide

• ChemBase编号: 373638
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)NCCCC)C)cc(c1C)C)N
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C16H25N3O4S/c1-5-6-7-18-15(20)10-19(4)16(21)13-8-11(2)12(3)14(9-13)24(17,22)23/h8-9H,5-7,10H2,1-4H3,(H,18,20)(H2,17,22,23)
• InChIKey: XCFIWHHCMGRFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]acetamide
• IUPAC传统名: N-butyl-2-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]acetamide
• 别名: 3-(aminosulfonyl)-N-[2-(butylamino)-2-oxoethyl]-N,4,5-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.175841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1227194
• LogD (pH = 7.4): 1.1220834
• Log P: 1.1227275
• 摩尔折射率: 93.8472 cm^3
• 极化性: 36.123272 Å^3
• 极化表面积: 109.57 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: 1.32
• LOG S: -2.92
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 7