3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide

• ChemBase编号: 523463
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(on1)CCC(=O)N(C(c1nocc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-12(14-10-11-25-20-14)22(2)17(23)9-8-16-19-18(21-26-16)13-6-4-5-7-15(13)24-3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: ARCFOEBLSUPOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]propanamide
• 别名: N-(1-isoxazol-3-ylethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5080466
• LogD (pH = 7.4): 2.5080466
• Log P: 2.5080466
• 摩尔折射率: 105.5243 cm^3
• 极化性: 36.116085 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.15
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7