5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 834461
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c1(sc(cc1)COC)C(=O)NCc1nocc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1ccon1
• InChI: InChI=1S/C11H12N2O3S/c1-15-7-9-2-3-10(17-9)11(14)12-6-8-4-5-16-13-8/h2-5H,6-7H2,1H3,(H,12,14)
• InChIKey: NREMSKUGSRZEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.631898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.13915
• LogD (pH = 7.4): 1.1391499
• Log P: 1.1391501
• 摩尔折射率: 63.8066 cm^3
• 极化性: 23.737335 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.37
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5