2-[N-(3-fluorophenyl)methanesulfonamido]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 718388
• 分子式: C13H15FN4O4S
• 平均质量: 342.3460032
• 单一同位素质量: 342.0798042
• SMILES: S(=O)(=O)(N(CC(=O)NCc1nnc(o1)C)c1cc(F)ccc1)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)F)NCc1nnc(o1)C
• InChI: InChI=1S/C13H15FN4O4S/c1-9-16-17-13(22-9)7-15-12(19)8-18(23(2,20)21)11-5-3-4-10(14)6-11/h3-6H,7-8H2,1-2H3,(H,15,19)
• InChIKey: XEOLHKYICBUGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.226397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.490377
• LogD (pH = 7.4): -1.4904336
• Log P: -1.4903762
• 摩尔折射率: 79.9637 cm^3
• 极化性: 30.600346 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.25
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5