3-fluoro-4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 331387
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H16FN3O2/c1-9-7-16-13(17-9)8-18(2)14(19)10-4-5-12(20-3)11(15)6-10/h4-7H,8H2,1-3H3,(H,16,17)
• InChIKey: UBCABYZVVZIZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3-fluoro-4-methoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43850216
• LogD (pH = 7.4): 1.047604
• Log P: 1.0668086
• 摩尔折射率: 73.0953 cm^3
• 极化性: 27.253849 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.18
• LOG S: -2.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4