1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 655361
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(nc(on1)CCC(=O)N1CC(O)COCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H21N3O5/c1-23-14-5-3-2-4-13(14)17-18-15(25-19-17)6-7-16(22)20-8-9-24-11-12(21)10-20/h2-5,12,21H,6-11H2,1H3
• InChIKey: PYXIMPKLCOACPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 4-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7115661
• LogD (pH = 7.4): 0.7115661
• Log P: 0.7115662
• 摩尔折射率: 100.535 cm^3
• 极化性: 34.829136 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.48
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5