N,N-diethyl-5-[(E)-2-phenylethenyl]furan-2-carboxamide

• ChemBase编号: 583182
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c1(C(=O)N(CC)CC)oc(cc1)/C=C/c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)/C=C/c1ccccc1)CC
• InChI: InChI=1S/C17H19NO2/c1-3-18(4-2)17(19)16-13-12-15(20-16)11-10-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b11-10+
• InChIKey: AXBWTEVSXTXDDO-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[(E)-2-phenylethenyl]furan-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-[(E)-2-phenylethenyl]furan-2-carboxamide
• 别名: N,N-diethyl-5-[(E)-2-phenylvinyl]-2-furamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3049428
• LogD (pH = 7.4): 3.3049428
• Log P: 3.3049428
• 摩尔折射率: 82.1502 cm^3
• 极化性: 30.585514 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.04
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 5