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

• ChemBase编号: 506161
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(noc1CCNC(=O)c1cc(c2ccc(cc2)O)ccc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-13(2)19-22-18(26-23-19)10-11-21-20(25)16-5-3-4-15(12-16)14-6-8-17(24)9-7-14/h3-9,12-13,24H,10-11H2,1-2H3,(H,21,25)
• InChIKey: TYBRWGISBLDZAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9650192
• LogD (pH = 7.4): 3.9635477
• Log P: 3.9650383
• 摩尔折射率: 100.2311 cm^3
• 极化性: 38.53143 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: 2.57
• LOG S: -3.37
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6