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

• ChemBase编号: 371888
• 分子式: C11H19N3O4S
• 平均质量: 289.35126
• 单一同位素质量: 289.1096271
• SMILES: S(=O)(=O)(N(CCNC(=O)c1noc(c1)C(C)C)C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H19N3O4S/c1-8(2)10-7-9(13-18-10)11(15)12-5-6-14(3)19(4,16)17/h7-8H,5-6H2,1-4H3,(H,12,15)
• InChIKey: CDZGWKFAPAVHIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.386119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37440795
• LogD (pH = 7.4): -0.37441185
• Log P: -0.3744079
• 摩尔折射率: 71.1397 cm^3
• 极化性: 27.435009 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.6
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5