3-ethyl-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 344767
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C23H26N2O5/c1-3-23(27)9-4-10-25(15-23)22(26)20-13-30-21(24-20)14-29-19-8-6-16-5-7-18(28-2)11-17(16)12-19/h5-8,11-13,27H,3-4,9-10,14-15H2,1-2H3
• InChIKey: WBIONJIBOBSWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperidin-3-ol
• 别名: 3-ethyl-1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.39993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6493154
• LogD (pH = 7.4): 2.6493154
• Log P: 2.6493154
• 摩尔折射率: 111.2491 cm^3
• 极化性: 44.057644 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.29
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6