N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 499559
• 分子式: C24H20FN5O3
• 平均质量: 445.4457032
• 单一同位素质量: 445.15501775
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C24H20FN5O3/c1-13-8-16-10-17(12-27-23(32)22-28-24-26-6-3-7-30(24)29-22)33-21(16)19(9-13)18-11-15(14(2)31)4-5-20(18)25/h3-9,11,17H,10,12H2,1-2H3,(H,27,32)
• InChIKey: GBZTXMFKVLIEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5680635
• LogD (pH = 7.4): 3.5680616
• Log P: 3.5680635
• 摩尔折射率: 131.5695 cm^3
• 极化性: 45.55574 Å^3
• 极化表面积: 98.48 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: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.56
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5