2-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 636471
• 分子式: C19H15FN4O4
• 平均质量: 382.3452032
• 单一同位素质量: 382.1077332
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(on1)COC)cc2)c1cc(F)ccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2c(c1)nc(o2)c1cccc(c1)F
• InChI: InChI=1S/C19H15FN4O4/c1-26-10-17-23-16(24-28-17)9-21-18(25)11-5-6-15-14(8-11)22-19(27-15)12-3-2-4-13(20)7-12/h2-8H,9-10H2,1H3,(H,21,25)
• InChIKey: KPZAMDYNKWKUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6624174
• LogD (pH = 7.4): 2.6624177
• Log P: 2.662418
• 摩尔折射率: 107.6497 cm^3
• 极化性: 37.5726 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6