N-[2-(methylsulfamoyl)phenyl]-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 667103
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(c1c(NC(=O)N2C(C=CC2)CCC)cccc1)NC
• Canonical SMILES: CCCC1C=CCN1C(=O)Nc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C15H21N3O3S/c1-3-7-12-8-6-11-18(12)15(19)17-13-9-4-5-10-14(13)22(20,21)16-2/h4-6,8-10,12,16H,3,7,11H2,1-2H3,(H,17,19)
• InChIKey: PWTJVZLOSUWUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)phenyl]-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-[2-(methylsulfamoyl)phenyl]-2-propyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]phenyl}-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.714214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8938029
• LogD (pH = 7.4): 1.8919617
• Log P: 1.8938265
• 摩尔折射率: 88.3391 cm^3
• 极化性: 33.56254 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.58
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4