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

• ChemBase编号: 590308
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: n1c(onc1CCNC(=O)c1ccc(c2cc(F)ccc2)cc1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C18H16FN3O3/c19-15-3-1-2-14(10-15)12-4-6-13(7-5-12)18(24)20-9-8-16-21-17(11-23)25-22-16/h1-7,10,23H,8-9,11H2,(H,20,24)
• InChIKey: DYWUPXGOEKBSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.81595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.403379
• LogD (pH = 7.4): 2.4033775
• Log P: 2.4033792
• 摩尔折射率: 90.9674 cm^3
• 极化性: 34.62641 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6