1-[(4,5-dimethylfuran-2-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 335419
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(c(c2)C)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H28N2O4/c1-16-11-21(28-17(16)2)15-25-9-7-23(26,8-10-25)14-20-13-22(24-29-20)18-5-4-6-19(12-18)27-3/h4-6,11-13,26H,7-10,14-15H2,1-3H3
• InChIKey: JUCHULXHYIONSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.29337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4668705
• LogD (pH = 7.4): 2.2229886
• Log P: 2.874084
• 摩尔折射率: 112.8213 cm^3
• 极化性: 43.991875 Å^3
• 极化表面积: 71.87 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: 3.17
• LOG S: -5.01
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5