3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide

• ChemBase编号: 412732
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(on1)CCC(=O)N(CC1OCCC1)CCC)c1c(F)cccc1
• Canonical SMILES: CCCN(C(=O)CCc1onc(n1)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C19H24FN3O3/c1-2-11-23(13-14-6-5-12-25-14)18(24)10-9-17-21-19(22-26-17)15-7-3-4-8-16(15)20/h3-4,7-8,14H,2,5-6,9-13H2,1H3
• InChIKey: RQKQYZPPPQNXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)-N-propylpropanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propyl-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.138158
• LogD (pH = 7.4): 3.1381583
• Log P: 3.1381583
• 摩尔折射率: 106.7785 cm^3
• 极化性: 36.850826 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8