N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 326514
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1oc(cc1)c1ccc(cc1)F)c2
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H18FN3O2/c1-13-14(2)26-20-11-16(5-9-19(20)25-13)22(27)24-12-18-8-10-21(28-18)15-3-6-17(23)7-4-15/h3-11H,12H2,1-2H3,(H,24,27)
• InChIKey: LAHOBTRXUDTQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.1307065
• LogD (pH = 7.4): 3.1307824
• Log P: 3.1307833
• 摩尔折射率: 102.8421 cm^3
• 极化性: 41.31266 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.577944
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 4.0
• LOG S: -5.35
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1