1-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 205256
• 分子式: C28H28N2O5
• 平均质量: 472.53232
• 单一同位素质量: 472.19982201
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)N)CC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H28N2O5/c1-15-20-13-22-24(18-7-5-4-6-8-18)17(3)34-26(22)16(2)25(20)35-28(33)21(15)14-23(31)30-11-9-19(10-12-30)27(29)32/h4-8,13,19H,9-12,14H2,1-3H3,(H2,29,32)
• InChIKey: KWMBXDXVAIDUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164261166
• PubChem CID: 1772480

理论计算性质

• Acid pKa: 14.693695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0285401
• LogD (pH = 7.4): 3.0285406
• Log P: 3.0285406
• 摩尔折射率: 132.442 cm^3
• 极化性: 52.816982 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4
• 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