2-[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonamido]-N-methylacetamide

• ChemBase编号: 331993
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NCC(=O)NC)c1cc(C(=O)N2C(C=CC2)CCCC)ccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)NCC(=O)NC
• InChI: InChI=1S/C18H25N3O4S/c1-3-4-8-15-9-6-11-21(15)18(23)14-7-5-10-16(12-14)26(24,25)20-13-17(22)19-2/h5-7,9-10,12,15,20H,3-4,8,11,13H2,1-2H3,(H,19,22)
• InChIKey: IUPLJIQDBYGCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonamido]-N-methylacetamide
• IUPAC传统名: 2-[3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)benzenesulfonamido]-N-methylacetamide
• 别名: N~2~-({3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}sulfonyl)-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 9.85208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1795701
• LogD (pH = 7.4): 1.1782312
• Log P: 1.1795874
• 摩尔折射率: 101.2823 cm^3
• 极化性: 38.971123 Å^3
• 极化表面积: 95.58 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: 0.8
• LOG S: -2.65
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7