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

• ChemBase编号: 795100
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c(onc1C)CN(C(=O)c1cc(c2cc(F)ccc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1cccc(c1)F)Cc1onc(n1)C
• InChI: InChI=1S/C19H18FN3O2/c1-3-23(12-18-21-13(2)22-25-18)19(24)16-8-4-6-14(10-16)15-7-5-9-17(20)11-15/h4-11H,3,12H2,1-2H3
• InChIKey: SJBYHLRTHUAYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(3-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-3-(3-fluorophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
• 别名: N-ethyl-3'-fluoro-N-[(3-methyl-1,2,4-oxadiazol-5-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: 35.745632 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