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

• ChemBase编号: 409262
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1cn(nc1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C21H19FN4O2/c1-26-13-14(12-24-26)8-9-23-21(27)16-6-7-18-19(10-16)28-20(25-18)11-15-4-2-3-5-17(15)22/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,27)
• InChIKey: OZKXFAWDGCZQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4558525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9351783
• LogD (pH = 7.4): 2.9352813
• Log P: 2.9352827
• 摩尔折射率: 114.3482 cm^3
• 极化性: 39.519688 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -6.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6