2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 440726
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: S(=O)(=O)(NCC(=O)N(Cc1cc(no1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)CNS(=O)(=O)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C14H17N3O4S/c1-17(14(18)9-15-22(2,19)20)10-12-8-13(16-21-12)11-6-4-3-5-7-11/h3-8,15H,9-10H2,1-2H3
• InChIKey: PECNHWUCLGQSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N~1~-methyl-N~2~-(methylsulfonyl)-N~1~-[(3-phenyl-5-isoxazolyl)methyl]glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15109889
• LogD (pH = 7.4): -0.1521324
• Log P: -0.1510853
• 摩尔折射率: 81.3601 cm^3
• 极化性: 33.014687 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.96455

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.49
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5