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

• ChemBase编号: 216293
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-19(2)18-33-23-9-10-24-20(3)25(28(32)34-26(24)15-23)16-27(31)29-22-11-13-30(14-12-22)17-21-7-5-4-6-8-21/h4-10,15,22H,1,11-14,16-18H2,2-3H3,(H,29,31)
• InChIKey: LOPNDILTMIBPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272203
• PubChem CID: 16406687

理论计算性质

• Acid pKa: 14.7169285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61280006
• LogD (pH = 7.4): 2.3372736
• Log P: 3.587584
• 摩尔折射率: 133.1446 cm^3
• 极化性: 51.67283 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