N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 216570
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O4/c1-20(2)14-17-35-27-11-10-25-21(3)26(30(34)36-29(25)22(27)4)18-28(33)31-24-12-15-32(16-13-24)19-23-8-6-5-7-9-23/h5-11,14,24H,12-13,15-19H2,1-4H3,(H,31,33)
• InChIKey: HOGTXBVECSFYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164272480
• PubChem CID: 16406857

理论计算性质

• Acid pKa: 14.739107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5128565
• LogD (pH = 7.4): 3.23733
• Log P: 4.4876404
• 摩尔折射率: 143.8593 cm^3
• 极化性: 55.28363 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 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