5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 562846
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C(=O)N(CC2)C)CCCC)cc(c1C)C)N
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H27N3O4S/c1-5-6-7-15-18(23)20(4)8-9-21(15)17(22)14-10-12(2)13(3)16(11-14)26(19,24)25/h10-11,15H,5-9H2,1-4H3,(H2,19,24,25)
• InChIKey: SEIHIBPQOTZDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8313954
• LogD (pH = 7.4): 1.8307586
• Log P: 1.8314036
• 摩尔折射率: 101.1212 cm^3
• 极化性: 39.071106 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.43
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 5