1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-4-carboxamide

• ChemBase编号: 217970
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)N)CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCC(CC1)C(=O)N)c(=O)o2
• InChI: InChI=1S/C25H32N2O6/c1-14-16(5-6-20(28)27-11-8-15(9-12-27)23(26)29)24(30)32-22-17-7-10-25(2,3)33-18(17)13-19(31-4)21(14)22/h13,15H,5-12H2,1-4H3,(H2,26,29)
• InChIKey: UDYJSXNNWHMWCE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273880
• PubChem CID: 16407957

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8200414
• LogD (pH = 7.4): 1.8200442
• Log P: 1.8200442
• 摩尔折射率: 122.7688 cm^3
• 极化性: 47.443413 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