N-(diphenylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 425920
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c1(nnc(o1)CCC(=O)NC(c1ccccc1)c1ccccc1)c1sc(cc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C23H21N3O2S/c1-16-12-13-19(29-16)23-26-25-21(28-23)15-14-20(27)24-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,22H,14-15H2,1H3,(H,24,27)
• InChIKey: IAOOYYYGDYWROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(diphenylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(diphenylmethyl)-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.954872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.275839
• LogD (pH = 7.4): 4.275838
• Log P: 4.275839
• 摩尔折射率: 124.9797 cm^3
• 极化性: 43.907696 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.8
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7