1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 205886
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)N)cc(c2)C
• InChI: InChI=1S/C20H24N2O5/c1-3-13-10-18(24)27-16-9-12(2)8-15(19(13)16)26-11-17(23)22-6-4-14(5-7-22)20(21)25/h8-10,14H,3-7,11H2,1-2H3,(H2,21,25)
• InChIKey: JQTALEWFNIRMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164261796
• PubChem CID: 1775247

理论计算性质

• Acid pKa: 15.669493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2676336
• LogD (pH = 7.4): 1.2676339
• Log P: 1.2676339
• 摩尔折射率: 99.8403 cm^3
• 极化性: 38.285587 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds