N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 667622
• 分子式: C12H21N3O4S
• 平均质量: 303.37784
• 单一同位素质量: 303.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc(no1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C12H21N3O4S/c1-9(2)7-10-8-11(19-14-10)12(16)13-5-6-15(3)20(4,17)18/h8-9H,5-7H2,1-4H3,(H,13,16)
• InChIKey: ZQBLEBQQQPLHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.447672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36382106
• LogD (pH = 7.4): -0.36385435
• Log P: -0.36381984
• 摩尔折射率: 75.6119 cm^3
• 极化性: 29.254135 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.99
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6