6-(3-fluoro-4-methoxyphenyl)-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 500605
• 分子式: C14H14FN3O2
• 平均质量: 275.2782632
• 单一同位素质量: 275.10700492
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1F)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C14H14FN3O2/c1-18(2)14(19)12-8-16-7-11(17-12)9-4-5-13(20-3)10(15)6-9/h4-8H,1-3H3
• InChIKey: WWOCBMSMXUYCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2398499
• LogD (pH = 7.4): 1.23985
• Log P: 1.23985
• 摩尔折射率: 71.6878 cm^3
• 极化性: 28.196684 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.86
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3