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

• ChemBase编号: 662194
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: n1c(oc2c1cc(C(=O)NCc1cn(nc1)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C19H15FN4O2/c1-24-11-12(10-22-24)9-21-18(25)13-5-6-17-16(8-13)23-19(26-17)14-3-2-4-15(20)7-14/h2-8,10-11H,9H2,1H3,(H,21,25)
• InChIKey: QJNRSODNBJKFAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.713906
• LogD (pH = 7.4): 2.7139862
• Log P: 2.713987
• 摩尔折射率: 115.5322 cm^3
• 极化性: 36.594944 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: 3.02
• LOG S: -5.91
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4