N-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 373009
• 分子式: C17H14FN3O2
• 平均质量: 311.3103632
• 单一同位素质量: 311.10700492
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C17H14FN3O2/c1-21(10-11-6-8-12(18)9-7-11)17(23)15-19-14-5-3-2-4-13(14)16(22)20-15/h2-9H,10H2,1H3,(H,19,20,22)
• InChIKey: ZUXPZXVZYIIHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-methyl-4-oxo-3,4-dihydro-2-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7630954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.238527
• LogD (pH = 7.4): 2.1052008
• Log P: 2.2406192
• 摩尔折射率: 85.6294 cm^3
• 极化性: 30.998297 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.55
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3