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

• ChemBase编号: 455579
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N(CC(=O)NCc1onc(c1)CCC)c1cc(ccc1)C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C17H23N3O4S/c1-4-6-14-10-16(24-19-14)11-18-17(21)12-20(25(3,22)23)15-8-5-7-13(2)9-15/h5,7-10H,4,6,11-12H2,1-3H3,(H,18,21)
• InChIKey: XEXNYJXIPQOSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[(3-methylphenyl)(methylsulfonyl)amino]-N-[(3-propylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.8007145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2636905
• LogD (pH = 7.4): 1.263692
• Log P: 1.2636936
• 摩尔折射率: 95.2341 cm^3
• 极化性: 37.04591 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.61
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7