3-[1-(pyridin-3-yl)propan-2-yl]-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 482181
• 分子式: C17H14F3N3O
• 平均质量: 333.3077696
• 单一同位素质量: 333.10889674
• SMILES: c1(=O)n(cnc2c1c(C(F)(F)F)ccc2)C(Cc1cnccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)c(ccc2)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C17H14F3N3O/c1-11(8-12-4-3-7-21-9-12)23-10-22-14-6-2-5-13(17(18,19)20)15(14)16(23)24/h2-7,9-11H,8H2,1H3
• InChIKey: PCNRZRUOVVSWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-3-yl)propan-2-yl]-5-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(pyridin-3-yl)propan-2-yl]-5-(trifluoromethyl)quinazolin-4-one
• 别名: 3-(1-methyl-2-pyridin-3-ylethyl)-5-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.947428
• LogD (pH = 7.4): 3.0369992
• Log P: 3.0383034
• 摩尔折射率: 85.3993 cm^3
• 极化性: 30.289509 Å^3
• 极化表面积: 45.56 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: 0
• Log P: 2.38
• LOG S: -2.36
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3