2-[(2-fluorophenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 409595
• 分子式: C25H19FN4O2
• 平均质量: 426.4423632
• 单一同位素质量: 426.14920409
• SMILES: n1c(oc2c1ccc(C(=O)NCc1ccc(n3nccc3)cc1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H19FN4O2/c26-21-5-2-1-4-18(21)15-24-29-22-11-8-19(14-23(22)32-24)25(31)27-16-17-6-9-20(10-7-17)30-13-3-12-28-30/h1-14H,15-16H2,(H,27,31)
• InChIKey: ZIDHMPGLUKQABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 极化性: 46.171906 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.475644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3045206
• LogD (pH = 7.4): 4.3045793
• Log P: 4.3045797
• 摩尔折射率: 119.0515 cm^3

Provided by Chembridge

• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.24