N,2,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 561325
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(C(c1nocc1)C)C)C
• InChI: InChI=1S/C13H16N2O3/c1-8-7-11(10(3)18-8)13(16)15(4)9(2)12-5-6-17-14-12/h5-7,9H,1-4H3
• InChIKey: VSHOPZVBYDYNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]furan-3-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,2,5-trimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.549861
• LogD (pH = 7.4): 1.5498611
• Log P: 1.5498611
• 摩尔折射率: 67.7689 cm^3
• 极化性: 24.718134 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.99
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3