1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase编号: 205710
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)C)Cc1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H28N2O5/c1-16-20-8-9-22(32-15-23(29)28-12-10-19(11-13-28)25(27)30)17(2)24(20)33-26(31)21(16)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3,(H2,27,30)
• InChIKey: ZDLMPFXPJPWXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164261620
• PubChem CID: 1774619

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 2.796988
• LogD (pH = 7.4): 2.7969882
• Log P: 2.7969882
• 摩尔折射率: 124.2924 cm^3
• 极化性: 47.84485 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.685702
• 质子受体: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds