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

• ChemBase编号: 323118
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nnc(o1)CCC(=O)NCC1CCCCC1)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCC1CCCCC1
• InChI: InChI=1S/C17H23N3O2S/c1-12-7-8-14(23-12)17-20-19-16(22-17)10-9-15(21)18-11-13-5-3-2-4-6-13/h7-8,13H,2-6,9-11H2,1H3,(H,18,21)
• InChIKey: ZBPQDTAHACNWMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8814087
• LogD (pH = 7.4): 2.881409
• Log P: 2.881409
• 摩尔折射率: 101.8293 cm^3
• 极化性: 35.066822 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.23
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6