1-[(6-methoxy-2H-chromen-3-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 522165
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(noc(c1)C)C1N(CC2=Cc3c(OC2)ccc(c3)OC)CCCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H24N2O3/c1-14-9-18(21-25-14)19-5-3-4-8-22(19)12-15-10-16-11-17(23-2)6-7-20(16)24-13-15/h6-7,9-11,19H,3-5,8,12-13H2,1-2H3
• InChIKey: ONUCZWGADBSWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[(6-methoxy-2H-chromen-3-yl)methyl]-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6311423
• LogD (pH = 7.4): 2.9824154
• Log P: 3.122757
• 摩尔折射率: 98.2105 cm^3
• 极化性: 37.332607 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.71
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4