N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 552302
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1c1nc[nH]n1)Cc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-26-11-10-24(12-14-6-2-5-9-17(14)20)19(25)16-8-4-3-7-15(16)18-21-13-22-23-18/h2-9,13H,10-12H2,1H3,(H,21,22,23)
• InChIKey: OIYMIOGWNJGCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.8226385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9653962
• LogD (pH = 7.4): 2.9498322
• Log P: 2.965638
• 摩尔折射率: 109.0749 cm^3
• 极化性: 36.683125 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7