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

• ChemBase编号: 844373
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-7-9-18(10-8-16)15-22-19(25)12-14-21-24-23-20(26-21)13-11-17-5-3-2-4-6-17/h7-10,17H,2-6,11-15H2,1H3,(H,22,25)
• InChIKey: LYHJGAXOWKVCRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.84
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.07

JChem

• 摩尔折射率: 103.5093 cm^3
• 极化性: 39.289883 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
• Acid pKa: 14.969496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.426978
• LogD (pH = 7.4): 3.426978
• Log P: 3.426978