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

• ChemBase编号: 738506
• 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)ccc(c2)F)Cc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)Cn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C17H13FN4O2/c1-24-11-3-5-14-15(7-11)21-16(20-14)8-22-9-19-13-4-2-10(18)6-12(13)17(22)23/h2-7,9H,8H2,1H3,(H,20,21)
• InChIKey: ULNSGYOJSQCBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-fluoro-3-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]quinazolin-4-one
• 别名: 6-fluoro-3-[(5-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 11.791648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1187838
• LogD (pH = 7.4): 1.968959
• Log P: 2.0173464
• 摩尔折射率: 87.3258 cm^3
• 极化性: 32.91527 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: 2.19
• LOG S: -3.44
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3