N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)quinoxaline-5-carboxamide

• ChemBase编号: 507048
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCOC)c2nccnc2ccc1
• Canonical SMILES: COCCCN(C(=O)c1cccc2c1nccn2)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c1-26-13-3-12-24(14-15-6-8-16(21)9-7-15)20(25)17-4-2-5-18-19(17)23-11-10-22-18/h2,4-11H,3,12-14H2,1H3
• InChIKey: QXLOFAHXQXIEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)quinoxaline-5-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4772265
• LogD (pH = 7.4): 2.47723
• Log P: 2.47723
• 摩尔折射率: 97.0601 cm^3
• 极化性: 38.032925 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7