8-fluoro-3-(1-methyl-5-oxopyrrolidin-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 786872
• 分子式: C13H12FN3O2
• 平均质量: 261.2516832
• 单一同位素质量: 261.09135486
• SMILES: n1(c(=O)c2c(nc1)c(F)ccc2)C1CC(=O)N(C1)C
• Canonical SMILES: O=C1CC(CN1C)n1cnc2c(c1=O)cccc2F
• InChI: InChI=1S/C13H12FN3O2/c1-16-6-8(5-11(16)18)17-7-15-12-9(13(17)19)3-2-4-10(12)14/h2-4,7-8H,5-6H2,1H3
• InChIKey: YHXBUARCEKZDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-(1-methyl-5-oxopyrrolidin-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-fluoro-3-(1-methyl-5-oxopyrrolidin-3-yl)quinazolin-4-one
• 别名: 8-fluoro-3-(1-methyl-5-oxopyrrolidin-3-yl)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): 0.33476672
• LogD (pH = 7.4): 0.33476746
• Log P: 0.3347675
• 摩尔折射率: 68.1133 cm^3
• 极化性: 24.443348 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.58
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1