N-ethyl-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 503324
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc(c1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C16H20N2O2/c1-5-18(10-15-7-6-13(4)20-15)16(19)14-8-11(2)17-12(3)9-14/h6-9H,5,10H2,1-4H3
• InChIKey: UHEMUCNBJQZUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide
• 别名: N-ethyl-2,6-dimethyl-N-[(5-methyl-2-furyl)methyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5861048
• LogD (pH = 7.4): 1.6564188
• Log P: 1.6573952
• 摩尔折射率: 78.8577 cm^3
• 极化性: 29.539501 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: 2.02
• LOG S: -2.91
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4