N-(1-benzylpiperidin-4-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 224562
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-20(2)19-34-24-9-10-25-21(3)26(29(33)35-27(25)17-24)11-12-28(32)30-23-13-15-31(16-14-23)18-22-7-5-4-6-8-22/h4-10,17,23H,1,11-16,18-19H2,2-3H3,(H,30,32)
• InChIKey: LVXYQRTXHQGCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164280472
• PubChem CID: 52905092

理论计算性质

• Acid pKa: 15.341587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0573663
• LogD (pH = 7.4): 2.781842
• Log P: 4.0321527
• 摩尔折射率: 137.7456 cm^3
• 极化性: 53.516155 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 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