N-(1-benzylpiperidin-4-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211241
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-17-16-32-24-14-25-22(12-21(17)24)18(2)23(27(31)33-25)13-26(30)28-20-8-10-29(11-9-20)15-19-6-4-3-5-7-19/h3-7,12,14,16,20H,8-11,13,15H2,1-2H3,(H,28,30)
• InChIKey: WQGPYAHBVRXEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267151
• PubChem CID: 4837918

理论计算性质

• Acid pKa: 14.735696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.468405
• LogD (pH = 7.4): 2.1928785
• Log P: 3.4431891
• 摩尔折射率: 127.119 cm^3
• 极化性: 50.01538 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds