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

• ChemBase编号: 464024
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1c(oc2c1cc(C(=O)NCc1nn(c(c1)C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2c(o1)ccc(c2)C(=O)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C20H17FN4O2/c1-12-8-16(24-25(12)2)11-22-19(26)13-6-7-18-17(10-13)23-20(27-18)14-4-3-5-15(21)9-14/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: MHCSWIIXNWHZNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.994898
• LogD (pH = 7.4): 2.9950187
• Log P: 2.9950204
• 摩尔折射率: 120.1597 cm^3
• 极化性: 38.35686 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.38
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4