3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[furan-2-yl(phenyl)methyl]propanamide

• ChemBase编号: 691903
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(oc(n1)CCC(=O)NC(c1occc1)c1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C22H25N3O3/c26-19(13-14-20-24-25-22(28-20)17-10-5-2-6-11-17)23-21(18-12-7-15-27-18)16-8-3-1-4-9-16/h1,3-4,7-9,12,15,17,21H,2,5-6,10-11,13-14H2,(H,23,26)
• InChIKey: FTNUSITVWCZFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[furan-2-yl(phenyl)methyl]propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[furan-2-yl(phenyl)methyl]propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-furyl(phenyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.948333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1248732
• LogD (pH = 7.4): 3.1248624
• Log P: 3.1248734
• 摩尔折射率: 105.9657 cm^3
• 极化性: 40.307407 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.13
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7