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

• ChemBase编号: 446828
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1c(oc2c1cc(C(=O)NCc1cn(nc1)CC)cc2)c1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C20H17FN4O2/c1-2-25-12-13(11-23-25)10-22-19(26)14-6-7-18-17(9-14)24-20(27-18)15-4-3-5-16(21)8-15/h3-9,11-12H,2,10H2,1H3,(H,22,26)
• InChIKey: UCERCEMYIGBMQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0707192
• LogD (pH = 7.4): 3.070794
• Log P: 3.070795
• 摩尔折射率: 120.2808 cm^3
• 极化性: 38.43394 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.29
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4