8-fluoro-3-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 318569
• 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)CC1NC(=O)CC1
• Canonical SMILES: Fc1cccc2c1ncn(c2=O)CC1CCC(=O)N1
• InChI: InChI=1S/C13H12FN3O2/c14-10-3-1-2-9-12(10)15-7-17(13(9)19)6-8-4-5-11(18)16-8/h1-3,7-8H,4-6H2,(H,16,18)
• InChIKey: GIMPBTYCADVJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-fluoro-3-[(5-oxopyrrolidin-2-yl)methyl]quinazolin-4-one
• 别名: 8-fluoro-3-[(5-oxopyrrolidin-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 12.934158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.399752
• LogD (pH = 7.4): 0.39975148
• Log P: 0.39975262
• 摩尔折射率: 67.9716 cm^3
• 极化性: 24.443384 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.22
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2