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

• ChemBase编号: 489436
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)CCc1nnc(o1)CCC1CCCCC1)C)c1ccon1
• InChI: InChI=1S/C19H28N4O3/c1-14(16-12-13-25-22-16)23(2)19(24)11-10-18-21-20-17(26-18)9-8-15-6-4-3-5-7-15/h12-15H,3-11H2,1-2H3
• InChIKey: KPBRTKZXPKNLFY-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-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(3-isoxazolyl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.152014
• LogD (pH = 7.4): 2.1520143
• Log P: 2.1520143
• 摩尔折射率: 98.7785 cm^3
• 极化性: 37.24205 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -3.89
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 8