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

• ChemBase编号: 520875
• 分子式: C11H11ClN2O2S
• 平均质量: 270.73524
• 单一同位素质量: 270.02297628
• SMILES: n1oc(cc1C)CC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C11H11ClN2O2S/c1-7-4-8(16-14-7)5-11(15)13-6-9-2-3-10(12)17-9/h2-4H,5-6H2,1H3,(H,13,15)
• InChIKey: WNDJJBIFSUWBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-(3-methyl-5-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8510345
• LogD (pH = 7.4): 1.851039
• Log P: 1.8510394
• 摩尔折射率: 65.4627 cm^3
• 极化性: 25.099733 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.69
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4