1-(4-ethoxy-3-methylphenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 695653
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c(noc1CCC(=O)c1cc(c(cc1)OCC)C)C1COCC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H22N2O4/c1-3-23-16-6-4-13(10-12(16)2)15(21)5-7-17-19-18(20-24-17)14-8-9-22-11-14/h4,6,10,14H,3,5,7-9,11H2,1-2H3
• InChIKey: QQGINZKEGFIVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 1-(4-ethoxy-3-methylphenyl)-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

理论计算性质

JChem

• Acid pKa: 13.903131
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.623791
• LogD (pH = 7.4): 2.623791
• Log P: 2.623791
• 摩尔折射率: 90.6983 cm^3
• 极化性: 34.01722 Å^3
• 极化表面积: 74.45 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.56
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 7