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

• ChemBase编号: 216346
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C26H29NO4/c1-17(2)16-30-21-12-13-22-19(4)23(26(29)31-24(22)14-21)15-25(28)27-18(3)10-11-20-8-6-5-7-9-20/h5-9,12-14,18H,1,10-11,15-16H2,2-4H3,(H,27,28)
• InChIKey: NHGKYFOFHDHHCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272256
• PubChem CID: 16406724

理论计算性质

• Acid pKa: 14.71586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7105827
• LogD (pH = 7.4): 4.7105827
• Log P: 4.7105827
• 摩尔折射率: 121.4683 cm^3
• 极化性: 47.194145 Å^3
• 极化表面积: 64.63 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