5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 676105
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cc(no1)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)c1occc1
• Canonical SMILES: O=C1CCC(CN1Cc1noc(c1)c1ccco1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O5/c1-22(11-15-4-5-18-19(9-15)28-14-27-18)7-6-21(25)24(13-22)12-16-10-20(29-23-16)17-3-2-8-26-17/h2-5,8-10H,6-7,11-14H2,1H3
• InChIKey: UWPYTTUYWHANCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[5-(2-furyl)isoxazol-3-yl]methyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8311787
• LogD (pH = 7.4): 2.8311787
• Log P: 2.8311787
• 摩尔折射率: 104.0252 cm^3
• 极化性: 41.424187 Å^3
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.57
• 极化表面积: 77.94 Å^2
• 可自由旋转的化学键: 5