N-ethyl-3-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 507177
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c(noc1C)CN(C(=O)c1cc(c2c(F)cccc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccccc1F)Cc1noc(n1)C
• InChI: InChI=1S/C19H18FN3O2/c1-3-23(12-18-21-13(2)25-22-18)19(24)15-8-6-7-14(11-15)16-9-4-5-10-17(16)20/h4-11H,3,12H2,1-2H3
• InChIKey: CMZBNTXWGCOYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-3-(2-fluorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: N-ethyl-2'-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6004186
• LogD (pH = 7.4): 3.6004188
• Log P: 3.6004188
• 摩尔折射率: 94.2111 cm^3
• 极化性: 35.750114 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.99
• LOG S: -4.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5