2,6-dihydroxy-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 762623
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2c(O)cccc2O)cc1
• Canonical SMILES: O=C(c1c(O)cccc1O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H17N3O3/c1-12-19-9-10-21(12)14-7-5-13(6-8-14)11-20-18(24)17-15(22)3-2-4-16(17)23/h2-10,22-23H,11H2,1H3,(H,20,24)
• InChIKey: KSCVZBBEAWYAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.0753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3977
• LogD (pH = 7.4): 3.1268342
• Log P: 3.0238614
• 摩尔折射率: 100.9966 cm^3
• 极化性: 34.65328 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 3
• Log P: 3.66
• LOG S: -4.1
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4