N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 548228
• 分子式: C12H15N3O4S2
• 平均质量: 329.3952
• 单一同位素质量: 329.05039798
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(CNS(=O)(=O)c1cccs1)NCc1c(C)noc1C
• InChI: InChI=1S/C12H15N3O4S2/c1-8-10(9(2)19-15-8)6-13-11(16)7-14-21(17,18)12-4-3-5-20-12/h3-5,14H,6-7H2,1-2H3,(H,13,16)
• InChIKey: VWRSCZJLQJHWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• 别名: N~1~-[(3,5-dimethylisoxazol-4-yl)methyl]-N~2~-(2-thienylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.771184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.063808635
• LogD (pH = 7.4): 0.04806519
• Log P: 0.06405734
• 摩尔折射率: 77.9776 cm^3
• 极化性: 30.317797 Å^3
• 极化表面积: 101.3 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: 2
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5