6,7-difluoro-3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 616912
• 分子式: C15H12F2N2O2S
• 平均质量: 322.3297864
• 单一同位素质量: 322.05875507
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)F)F)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1cnc2c(c1=O)cc(c(c2)F)F
• InChI: InChI=1S/C15H12F2N2O2S/c1-21-13(14-3-2-4-22-14)7-19-8-18-12-6-11(17)10(16)5-9(12)15(19)20/h2-6,8,13H,7H2,1H3
• InChIKey: IXGAZHJJPQRBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-difluoro-3-[2-methoxy-2-(thiophen-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,7-difluoro-3-[2-methoxy-2-(thiophen-2-yl)ethyl]quinazolin-4-one
• 别名: 6,7-difluoro-3-[2-methoxy-2-(2-thienyl)ethyl]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): 2.8839118
• LogD (pH = 7.4): 2.8839672
• Log P: 2.8839679
• 摩尔折射率: 80.4451 cm^3
• 极化性: 28.958961 Å^3
• 极化表面积: 41.9 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: 2.28
• LOG S: -3.5
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4