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

• ChemBase编号: 545065
• 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(cc2)CC)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H28N2O4/c1-3-18-7-8-20(28-18)16-25-11-9-23(26,10-12-25)15-21-14-22(24-29-21)17-5-4-6-19(13-17)27-2/h4-8,13-14,26H,3,9-12,15-16H2,1-2H3
• InChIKey: BYGQSLJGYWANOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-[(5-ethyl-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): 0.606201
• LogD (pH = 7.4): 2.336995
• Log P: 2.8831851
• 摩尔折射率: 112.3041 cm^3
• 极化性: 44.07 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.88
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5