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

• ChemBase编号: 415668
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: n1c(noc1CCC(=O)c1c(cc(c(c1)OC)OC)OC)C1COCC1
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)CCc1onc(n1)C1COCC1)OC
• InChI: InChI=1S/C18H22N2O6/c1-22-14-9-16(24-3)15(23-2)8-12(14)13(21)4-5-17-19-18(20-26-17)11-6-7-25-10-11/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: PJGSYDADQBQNGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260497
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3820318
• LogD (pH = 7.4): 1.3820312
• Log P: 1.3820318
• 摩尔折射率: 93.8349 cm^3
• 极化性: 35.524544 Å^3
• 极化表面积: 92.91 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: 8
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 92.91 Å^2
• 可自由旋转的化学键: 8