N-ethyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 565736
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(NC1C(=O)N(CC1)C)c1cc(C(=O)N(CC(=C)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NC1CCN(C1=O)C)CC(=C)C
• InChI: InChI=1S/C18H25N3O4S/c1-5-21(12-13(2)3)17(22)14-7-6-8-15(11-14)26(24,25)19-16-9-10-20(4)18(16)23/h6-8,11,16,19H,2,5,9-10,12H2,1,3-4H3
• InChIKey: KEAWFULJDGAJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: N-ethyl-3-[(1-methyl-2-oxopyrrolidin-3-yl)sulfamoyl]-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: N-ethyl-3-{[(1-methyl-2-oxopyrrolidin-3-yl)amino]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.842184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65113044
• LogD (pH = 7.4): 0.64976084
• Log P: 0.651148
• 摩尔折射率: 100.5196 cm^3
• 极化性: 38.971165 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6