2-(3-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 373403
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(nc(c1)O)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H15FN4O3/c1-11-23-15(9-18(26)24-11)10-22-19(27)12-5-6-17-16(8-12)25-20(28-17)13-3-2-4-14(21)7-13/h2-9H,10H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: JSIBRDVMZRDLHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.9571905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4807158
• LogD (pH = 7.4): 3.4807112
• Log P: 3.4807231
• 摩尔折射率: 109.6897 cm^3
• 极化性: 38.62415 Å^3
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4