3-[1-(pyridin-3-yl)propan-2-yl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 470906
• 分子式: C17H14F3N3O
• 平均质量: 333.3077696
• 单一同位素质量: 333.10889674
• SMILES: n1(c(=O)c2c(nc1)c(C(F)(F)F)ccc2)C(Cc1cnccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cccc2C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C17H14F3N3O/c1-11(8-12-4-3-7-21-9-12)23-10-22-15-13(16(23)24)5-2-6-14(15)17(18,19)20/h2-7,9-11H,8H2,1H3
• InChIKey: MXRJXLVTUSJRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-3-yl)propan-2-yl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(pyridin-3-yl)propan-2-yl]-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-(1-methyl-2-pyridin-3-ylethyl)-8-(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): 2.9477692
• LogD (pH = 7.4): 3.0370035
• Log P: 3.0383034
• 摩尔折射率: 85.3993 cm^3
• 极化性: 30.289394 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