N-{[5-(4-fluorophenyl)furan-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 620550
• 分子式: C19H14FN3O2
• 平均质量: 335.3317632
• 单一同位素质量: 335.10700492
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C19H14FN3O2/c20-15-4-1-13(2-5-15)17-7-6-16(25-17)11-22-19(24)14-3-8-18-21-9-10-23(18)12-14/h1-10,12H,11H2,(H,22,24)
• InChIKey: WGFFZCYYXZSQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.049083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6972264
• LogD (pH = 7.4): 2.3037016
• Log P: 2.3285139
• 摩尔折射率: 92.1451 cm^3
• 极化性: 35.02067 Å^3
• 极化表面积: 59.54 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: 1
• Log P: 3.13
• LOG S: -4.32
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 4