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

• ChemBase编号: 404129
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1nc(oc1CCC(=O)NCc1sc(cc1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(s1)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c1-16-11-12-18(27-16)15-22-19(25)13-14-21-24-23-20(26-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12H,5-6,9-10,13-15H2,1H3,(H,22,25)
• InChIKey: RGRJGXQUIZMYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8936722
• LogD (pH = 7.4): 3.8936722
• Log P: 3.8936722
• 摩尔折射率: 108.5609 cm^3
• 极化性: 40.82871 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.38
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10