N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 701456
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)CC)c(onc1C)C
• Canonical SMILES: CCN(C(=O)c1c(C)noc1C)CCc1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H19FN4O2/c1-4-22(17(23)16-10(2)21-24-11(16)3)8-7-15-19-13-6-5-12(18)9-14(13)20-15/h5-6,9H,4,7-8H2,1-3H3,(H,19,20)
• InChIKey: OIZOSFBSMVLJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5570781
• LogD (pH = 7.4): 1.7832175
• Log P: 1.7871355
• 摩尔折射率: 88.6275 cm^3
• 极化性: 33.636055 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5