2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 321002
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(n(nc(n1)CC(=O)N)Cc1ccc(F)cc1)C1Oc2c(OC1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1COc2c(O1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O3/c20-13-7-5-12(6-8-13)10-24-19(22-18(23-24)9-17(21)25)16-11-26-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H2,21,25)
• InChIKey: IVVLJGLYEOUBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.873598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5997539
• LogD (pH = 7.4): 2.599758
• Log P: 2.5997581
• 摩尔折射率: 106.3975 cm^3
• 极化性: 36.127907 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5