3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 724947
• 分子式: C17H13FN4O2
• 平均质量: 324.3091232
• 单一同位素质量: 324.1022539
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H13FN4O2/c1-24-14-4-2-3-12-16(14)17(23)22(9-19-12)8-15-20-11-6-5-10(18)7-13(11)21-15/h2-7,9H,8H2,1H3,(H,20,21)
• InChIKey: QXZWVWSCBWWJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methoxyquinazolin-4-one
• 别名: 3-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-5-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.5351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4182117
• LogD (pH = 7.4): 1.999375
• Log P: 2.0173464
• 摩尔折射率: 87.3258 cm^3
• 极化性: 32.92019 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.42
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3