N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 718425
• 分子式: C18H15FN2O2
• 平均质量: 310.3223032
• 单一同位素质量: 310.11175595
• SMILES: c1(oc(cc1)CNC(=O)Cc1cnccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1cccnc1)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C18H15FN2O2/c19-15-5-3-14(4-6-15)17-8-7-16(23-17)12-21-18(22)10-13-2-1-9-20-11-13/h1-9,11H,10,12H2,(H,21,22)
• InChIKey: PIASFGOSWJJPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.86682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.223661
• LogD (pH = 7.4): 2.303555
• Log P: 2.3047032
• 摩尔折射率: 84.1612 cm^3
• 极化性: 33.212784 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.76
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5