N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 544521
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CN(C(=O)C1)CC=C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C21H26N4O5S/c1-4-10-25-13-15(11-19(25)26)20(27)22-12-18-14(3)30-21(23-18)16-8-6-7-9-17(16)24-31(28,29)5-2/h4,6-9,15,24H,1,5,10-13H2,2-3H3,(H,22,27)
• InChIKey: XZHOFELFODTRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.772897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.022956187
• LogD (pH = 7.4): -0.107930355
• Log P: 0.025006335
• 摩尔折射率: 125.7288 cm^3
• 极化性: 45.412533 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.96
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 7