1-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 207102
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H24N2O5/c1-11-8-15(26-3)18-12(2)14(20(25)27-16(18)9-11)10-17(23)22-6-4-13(5-7-22)19(21)24/h8-9,13H,4-7,10H2,1-3H3,(H2,21,24)
• InChIKey: LFLQFVUZTOEYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164263012
• PubChem CID: 1778036

理论计算性质

• Acid pKa: 14.622407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8649588
• LogD (pH = 7.4): 0.86495924
• Log P: 0.8649593
• 摩尔折射率: 99.7782 cm^3
• 极化性: 38.2859 Å^3
• 极化表面积: 98.93 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