6-(2-fluoro-6-methoxyphenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 570068
• 分子式: C15H11FN2O3
• 平均质量: 286.2578432
• 单一同位素质量: 286.07537044
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c2)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)F
• InChI: InChI=1S/C15H11FN2O3/c1-21-12-4-2-3-10(16)13(12)8-5-6-11-9(7-8)14(19)18-15(20)17-11/h2-7H,1H3,(H2,17,18,19,20)
• InChIKey: IQDFDEADWGJMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluoro-6-methoxyphenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 6-(2-fluoro-6-methoxyphenyl)-1,3-dihydroquinazoline-2,4-dione
• 别名: 6-(2-fluoro-6-methoxyphenyl)quinazoline-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.548457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0291653
• LogD (pH = 7.4): 3.0261657
• Log P: 3.0292037
• 摩尔折射率: 75.5919 cm^3
• 极化性: 28.616024 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.53
• LOG S: -3.45
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 2