3-(3,4-difluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 665699
• 分子式: C14H15F2N3O
• 平均质量: 279.2852064
• 单一同位素质量: 279.11831856
• SMILES: n1c([nH]cc1C)CNC(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NCc1[nH]cc(n1)C)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2N3O/c1-9-7-17-13(19-9)8-18-14(20)5-3-10-2-4-11(15)12(16)6-10/h2,4,6-7H,3,5,8H2,1H3,(H,17,19)(H,18,20)
• InChIKey: DZFHIQWXIQKKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.099479
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.93582135
• LogD (pH = 7.4): 1.548761
• Log P: 1.5682398
• 摩尔折射率: 70.6042 cm^3
• 极化性: 26.487944 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.18
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5