2-[4-oxo-5-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]acetamide

• ChemBase编号: 550305
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: n1(c(=O)c2c(C(F)(F)F)cccc2nc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc2c(c1=O)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)6-2-1-3-7-9(6)10(19)17(5-16-7)4-8(15)18/h1-3,5H,4H2,(H2,15,18)
• InChIKey: LKGXBIRLDMAFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-oxo-5-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]acetamide
• IUPAC传统名: 2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetamide
• 别名: 2-[4-oxo-5-(trifluoromethyl)quinazolin-3(4H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.54718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4970912
• LogD (pH = 7.4): 0.4973046
• Log P: 0.49730703
• 摩尔折射率: 61.6766 cm^3
• 极化性: 21.28062 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.63
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 2