N-methyl-2-[4-oxo-8-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]acetamide

• ChemBase编号: 533104
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: n1(c(=O)c2c(nc1)c(C(F)(F)F)ccc2)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1cnc2c(c1=O)cccc2C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c1-16-9(19)5-18-6-17-10-7(11(18)20)3-2-4-8(10)12(13,14)15/h2-4,6H,5H2,1H3,(H,16,19)
• InChIKey: CIFKQHQNUBOGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-oxo-8-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]acetamide
• IUPAC传统名: N-methyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]acetamide
• 别名: N-methyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3(4H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.229736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7209735
• LogD (pH = 7.4): 0.72098243
• Log P: 0.7209831
• 摩尔折射率: 66.5733 cm^3
• 极化性: 23.069252 Å^3
• 极化表面积: 61.77 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: 0.8
• LOG S: -1.96
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2