1-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 206339
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H24N2O5/c1-15-20(30-14-21(27)26-11-9-17(10-12-26)24(25)29)8-7-18-19(13-22(28)31-23(15)18)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H2,25,29)
• InChIKey: GVUYTZSDMPLMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164262249
• PubChem CID: 1807483

理论计算性质

• 极化性: 44.160736 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.681433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9568688
• LogD (pH = 7.4): 1.9568691
• Log P: 1.9568691
• 摩尔折射率: 124.51 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds