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

• ChemBase编号: 216522
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-19(2)18-34-26-11-10-24-20(3)25(29(33)35-28(24)21(26)4)16-27(32)30-23-12-14-31(15-13-23)17-22-8-6-5-7-9-22/h5-11,23H,1,12-18H2,2-4H3,(H,30,32)
• InChIKey: VUNBGRPOSKREML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-{4,8-dimethyl-7-[(2-methylprop-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-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164272432
• PubChem CID: 16406826

理论计算性质

• Acid pKa: 14.739082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1262214
• LogD (pH = 7.4): 2.850695
• Log P: 4.1010056
• 摩尔折射率: 138.1858 cm^3
• 极化性: 53.44027 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