5-fluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine

• ChemBase编号: 570989
• 分子式: C14H14FN5O2
• 平均质量: 303.2916632
• 单一同位素质量: 303.11315293
• SMILES: n1c(noc1CCOC)CNc1c2c(F)cccc2ncn1
• Canonical SMILES: COCCc1onc(n1)CNc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C14H14FN5O2/c1-21-6-5-12-19-11(20-22-12)7-16-14-13-9(15)3-2-4-10(13)17-8-18-14/h2-4,8H,5-7H2,1H3,(H,16,17,18)
• InChIKey: CYQJLHBTQVBPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 5-fluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine
• 别名: 5-fluoro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 15.068173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8193582
• LogD (pH = 7.4): 1.8627053
• Log P: 1.863288
• 摩尔折射率: 79.8571 cm^3
• 极化性: 29.58983 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.58
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6