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

• ChemBase编号: 577126
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: s1c(C(=O)NCc2nocc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nocc1
• InChI: InChI=1S/C13H14N2O3S/c16-13(14-8-9-5-7-18-15-9)12-4-3-11(19-12)10-2-1-6-17-10/h3-5,7,10H,1-2,6,8H2,(H,14,16)
• InChIKey: JFIHKUFRYANELN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.61483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6047145
• LogD (pH = 7.4): 1.6047144
• Log P: 1.6047146
• 摩尔折射率: 71.0178 cm^3
• 极化性: 26.676466 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.75
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4