N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide

• ChemBase编号: 763614
• 分子式: C16H14FN3O3
• 平均质量: 315.2990632
• 单一同位素质量: 315.10191954
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C16H14FN3O3/c1-20(16(23)15-12(21)3-2-4-13(15)22)8-14-18-10-6-5-9(17)7-11(10)19-14/h2-7,21-22H,8H2,1H3,(H,18,19)
• InChIKey: VUWPIXHBNUZJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2,6-dihydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.020471
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0396888
• LogD (pH = 7.4): 3.0948193
• Log P: 3.1907072
• 摩尔折射率: 81.9581 cm^3
• 极化性: 31.649063 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 2.05
• LOG S: -2.67
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3