N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylquinoxaline-5-carboxamide

• ChemBase编号: 578489
• 分子式: C18H15ClFN3O
• 平均质量: 343.7826032
• 单一同位素质量: 343.08876802
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)CC)c2nccnc2ccc1
• Canonical SMILES: CCN(C(=O)c1cccc2c1nccn2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H15ClFN3O/c1-2-23(11-13-14(19)6-4-7-15(13)20)18(24)12-5-3-8-16-17(12)22-10-9-21-16/h3-10H,2,11H2,1H3
• InChIKey: GZAHWDURHLONOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylquinoxaline-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylquinoxaline-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4250948
• LogD (pH = 7.4): 3.4250984
• Log P: 3.4250984
• 摩尔折射率: 90.7046 cm^3
• 极化性: 35.537216 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.26
• LOG S: -2.78
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4