N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 577036
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nnc(o1)CCC(=O)NCCC1=CCCCC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-20(17-10-6-3-7-11-17)21-24-23-19(27-21)13-12-18(25)22-15-14-16-8-4-2-5-9-16/h3,6-8,10-11,20H,2,4-5,9,12-15H2,1H3,(H,22,25)
• InChIKey: HCVDPFRCQOZFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.176129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2800376
• LogD (pH = 7.4): 2.2800379
• Log P: 2.2800379
• 摩尔折射率: 105.5615 cm^3
• 极化性: 39.894085 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -5.25
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8