3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 672336
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(NC(c1cccs1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H23N3O2S/c1-17(21-8-5-15-30-21)25-22(28)13-14-23-26-27-24(29-23)16-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-12,15,17H,13-14,16H2,1H3,(H,25,28)
• InChIKey: UPVLHVPMCKCBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.598715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9779058
• LogD (pH = 7.4): 3.977906
• Log P: 3.977906
• 摩尔折射率: 119.2566 cm^3
• 极化性: 46.390965 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.82
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8