6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 583900
• 分子式: C12H13FN2O3
• 平均质量: 252.2416232
• 单一同位素质量: 252.09102051
• SMILES: c1(=O)c2c(ncn1CCOCCO)ccc(c2)F
• Canonical SMILES: OCCOCCn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C12H13FN2O3/c13-9-1-2-11-10(7-9)12(17)15(8-14-11)3-5-18-6-4-16/h1-2,7-8,16H,3-6H2
• InChIKey: OMGMDTPNPNJEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4-one
• 别名: 6-fluoro-3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35227355
• LogD (pH = 7.4): 0.35401994
• Log P: 0.35404226
• 摩尔折射率: 65.3483 cm^3
• 极化性: 23.449095 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.54
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5