2-methanesulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 550624
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: n1c(noc1CN(C(=O)CS(=O)(=O)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CS(=O)(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H17N3O4S/c1-3-9-18(14(19)11-23(2,20)21)10-13-16-15(17-22-13)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3
• InChIKey: PBFMEDMERKSTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-methanesulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(methylsulfonyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.509526
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1801201
• LogD (pH = 7.4): 1.1481022
• Log P: 1.180544
• 摩尔折射率: 97.1137 cm^3
• 极化性: 33.789726 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.06
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7