N,N-diethyl-5-(pyridin-4-yl)furan-2-carboxamide

• ChemBase编号: 318143
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(oc(cc1)c1ccncc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)c1ccncc1)CC
• InChI: InChI=1S/C14H16N2O2/c1-3-16(4-2)14(17)13-6-5-12(18-13)11-7-9-15-10-8-11/h5-10H,3-4H2,1-2H3
• InChIKey: PRQPMVWBQUVZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-(pyridin-4-yl)furan-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-(pyridin-4-yl)furan-2-carboxamide
• 别名: N,N-diethyl-5-pyridin-4-yl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3882414
• LogD (pH = 7.4): 1.3945733
• Log P: 1.3946549
• 摩尔折射率: 69.6747 cm^3
• 极化性: 27.454884 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 1.52
• LOG S: -2.28
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4