1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 216775
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N2CCC(C(=O)N)CC2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C28H30N2O6/c1-28(2)11-8-19-21(36-28)15-22(34-16-23(31)30-12-9-18(10-13-30)27(29)33)25-20(14-24(32)35-26(19)25)17-6-4-3-5-7-17/h3-7,14-15,18H,8-13,16H2,1-2H3,(H2,29,33)
• InChIKey: BNSLEPKQUSRBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164272685
• PubChem CID: 16406982

理论计算性质

• Acid pKa: 15.620573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.467385
• LogD (pH = 7.4): 2.4673853
• Log P: 2.4673853
• 摩尔折射率: 142.8996 cm^3
• 极化性: 51.48225 Å^3
• 极化表面积: 108.16 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