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

• ChemBase编号: 485601
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCc1cscc1
• Canonical SMILES: O=C(NCc1cscc1)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N3O2S/c27-21(24-15-18-12-13-29-16-18)10-11-22-25-26-23(28-22)14-17-6-8-20(9-7-17)19-4-2-1-3-5-19/h1-9,12-13,16H,10-11,14-15H2,(H,24,27)
• InChIKey: NNIBYYJUDHWYHL-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-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.667237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4288914
• LogD (pH = 7.4): 3.4288914
• Log P: 3.4288914
• 摩尔折射率: 115.0537 cm^3
• 极化性: 44.54508 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: 2.95
• LOG S: -6.36
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8