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

• ChemBase编号: 204789
• 分子式: C27H26N2O5
• 平均质量: 458.50574
• 单一同位素质量: 458.18417194
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)N)CC1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C27H26N2O5/c1-15-19-12-21-22(17-6-4-3-5-7-17)14-33-24(21)16(2)25(19)34-27(32)20(15)13-23(30)29-10-8-18(9-11-29)26(28)31/h3-7,12,14,18H,8-11,13H2,1-2H3,(H2,28,31)
• InChIKey: LAUARWGOJWNJGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260699
• PubChem CID: 1770390

理论计算性质

• Acid pKa: 14.693708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8289788
• LogD (pH = 7.4): 2.8289793
• Log P: 2.8289793
• 摩尔折射率: 127.2923 cm^3
• 极化性: 51.05373 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