N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 780979
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: n1c(oc2c1cc(C(=O)NCCc1c([nH]nc1C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H19FN4O2/c1-12-17(13(2)26-25-12)8-9-23-20(27)14-6-7-19-18(11-14)24-21(28-19)15-4-3-5-16(22)10-15/h3-7,10-11H,8-9H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: PGQOTUSQEBCHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4137125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.20651
• LogD (pH = 7.4): 3.2098608
• Log P: 3.2099037
• 摩尔折射率: 114.8124 cm^3
• 极化性: 40.197865 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -6.47
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5