3-(3,4-difluorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)propanamide

• ChemBase编号: 571525
• 分子式: C15H15F2N3O
• 平均质量: 291.2959064
• 单一同位素质量: 291.11831856
• SMILES: C(=O)(N(Cc1nccnc1)C)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N(Cc1cnccn1)C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H15F2N3O/c1-20(10-12-9-18-6-7-19-12)15(21)5-3-11-2-4-13(16)14(17)8-11/h2,4,6-9H,3,5,10H2,1H3
• InChIKey: BKUGVPRREYNLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)propanamide
• 别名: 3-(3,4-difluorophenyl)-N-methyl-N-(pyrazin-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3519734
• LogD (pH = 7.4): 1.3519763
• Log P: 1.3519763
• 摩尔折射率: 73.7916 cm^3
• 极化性: 27.93773 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5