3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-(1-propylcyclopropyl)benzene-1-sulfonamide

• ChemBase编号: 374301
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S(=O)(=O)(NC1(CC1)CCC)c1cc(C(=O)N2C(C=CC2)CC)ccc1
• Canonical SMILES: CCCC1(CC1)NS(=O)(=O)c1cccc(c1)C(=O)N1CC=CC1CC
• InChI: InChI=1S/C19H26N2O3S/c1-3-10-19(11-12-19)20-25(23,24)17-9-5-7-15(14-17)18(22)21-13-6-8-16(21)4-2/h5-9,14,16,20H,3-4,10-13H2,1-2H3
• InChIKey: ALDOESTZCQKUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-(1-propylcyclopropyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-N-(1-propylcyclopropyl)benzenesulfonamide
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-(1-propylcyclopropyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.859998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1089487
• LogD (pH = 7.4): 3.1076338
• Log P: 3.1089654
• 摩尔折射率: 100.2512 cm^3
• 极化性: 38.837406 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.27
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6