5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 756063
• 分子式: C19H14N4O3
• 平均质量: 346.33946
• 单一同位素质量: 346.10659033
• SMILES: n12c(nc(n1)c1ccccc1)[nH]c(c1c3c(oc1)CCCC3=O)cc2=O
• Canonical SMILES: O=C1CCCc2c1c(co2)c1cc(=O)n2c([nH]1)nc(n2)c1ccccc1
• InChI: InChI=1S/C19H14N4O3/c24-14-7-4-8-15-17(14)12(10-26-15)13-9-16(25)23-19(20-13)21-18(22-23)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,20,21,22)
• InChIKey: OUILOXANQHEJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-yl)-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.082951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.866
• LogD (pH = 7.4): 2.8651419
• Log P: 2.866011
• 摩尔折射率: 108.1288 cm^3
• 极化性: 35.513332 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 2