[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-3-methylpiperidin-3-yl]methanol

• ChemBase编号: 663043
• 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(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C23H26N2O5/c1-23(15-26)8-3-9-25(14-23)22(27)20-12-30-21(24-20)13-29-19-7-5-16-4-6-18(28-2)10-17(16)11-19/h4-7,10-12,26H,3,8-9,13-15H2,1-2H3
• InChIKey: LSXHUDYDINAXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0789175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3833225
• LogD (pH = 7.4): 2.3833225
• Log P: 2.3833225
• 摩尔折射率: 111.3698 cm^3
• 极化性: 44.05765 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: 1.11
• LOG S: -3.14
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6