N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 345791
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1c1cc(NC(=O)CCN2OCCC2)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1onc(n1)c1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C21H22N4O3/c1-15-6-2-3-9-18(15)20-23-21(28-24-20)16-7-4-8-17(14-16)22-19(26)10-12-25-11-5-13-27-25/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,26)
• InChIKey: RBXMLYJLJJRYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: 3-isoxazolidin-2-yl-N-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.774515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7364135
• LogD (pH = 7.4): 3.7365375
• Log P: 3.7365394
• 摩尔折射率: 129.068 cm^3
• 极化性: 41.49277 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.99
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6