N-(2-chloro-5-sulfamoylphenyl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 453143
• 分子式: C13H16ClN3O3S
• 平均质量: 329.80244
• 单一同位素质量: 329.06009007
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C(C=CC2)CC)c(cc1)Cl)N
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C13H16ClN3O3S/c1-2-9-4-3-7-17(9)13(18)16-12-8-10(21(15,19)20)5-6-11(12)14/h3-6,8-9H,2,7H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: LZFGLSBQVVMARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-sulfamoylphenyl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-sulfamoylphenyl)-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-chlorophenyl]-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.56051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.829593
• LogD (pH = 7.4): 1.8269764
• Log P: 1.8296263
• 摩尔折射率: 83.6462 cm^3
• 极化性: 31.834906 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.02
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3