N-[1-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 553281
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc(on1)CN1CC=C(C(N(C(=O)C)C)C)CC1)c1occc1
• Canonical SMILES: CC(=O)N(C(C1=CCN(CC1)Cc1onc(n1)c1ccco1)C)C
• InChI: InChI=1S/C17H22N4O3/c1-12(20(3)13(2)22)14-6-8-21(9-7-14)11-16-18-17(19-24-16)15-5-4-10-23-15/h4-6,10,12H,7-9,11H2,1-3H3
• InChIKey: ZZGMFXIEEKMEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: N-[1-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dihydro-2H-pyridin-4-yl)ethyl]-N-methylacetamide
• 别名: N-[1-(1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20055057
• LogD (pH = 7.4): 1.2717614
• Log P: 1.3361856
• 摩尔折射率: 101.9239 cm^3
• 极化性: 34.63916 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5