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

• ChemBase编号: 736796
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(noc1C)CN(C(=O)c1cc(c2ccc(cc2)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)O)Cc1noc(n1)C
• InChI: InChI=1S/C19H19N3O3/c1-3-22(12-18-20-13(2)25-21-18)19(24)16-6-4-5-15(11-16)14-7-9-17(23)10-8-14/h4-11,23H,3,12H2,1-2H3
• InChIKey: QLSJQYROBPPEOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1739786
• LogD (pH = 7.4): 3.172506
• Log P: 3.1739974
• 摩尔折射率: 95.9756 cm^3
• 极化性: 36.689495 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.02
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5