3-[4-oxo-7-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]propanamide

• ChemBase编号: 705687
• 分子式: C12H10F3N3O2
• 平均质量: 285.2219096
• 单一同位素质量: 285.07251124
• SMILES: c1(=O)c2c(ncn1CCC(=O)N)cc(C(F)(F)F)cc2
• Canonical SMILES: NC(=O)CCn1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c13-12(14,15)7-1-2-8-9(5-7)17-6-18(11(8)20)4-3-10(16)19/h1-2,5-6H,3-4H2,(H2,16,19)
• InChIKey: GXVROVFQQLAGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-oxo-7-(trifluoromethyl)-3,4-dihydroquinazolin-3-yl]propanamide
• IUPAC传统名: 3-[4-oxo-7-(trifluoromethyl)quinazolin-3-yl]propanamide
• 别名: 3-[4-oxo-7-(trifluoromethyl)quinazolin-3(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.554517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73400944
• LogD (pH = 7.4): 0.7343159
• Log P: 0.73431975
• 摩尔折射率: 66.376 cm^3
• 极化性: 23.068258 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.85
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3