2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-phenylpropyl)acetamide

• ChemBase编号: 216737
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCCc1ccccc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H29NO4/c1-17(2)16-30-22-13-18(3)14-23-25(22)19(4)21(26(29)31-23)15-24(28)27-12-8-11-20-9-6-5-7-10-20/h5-7,9-10,13-14H,1,8,11-12,15-16H2,2-4H3,(H,27,28)
• InChIKey: JRISOZOJULIVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164272647
• PubChem CID: 8016309

理论计算性质

• Acid pKa: 14.719127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8074293
• LogD (pH = 7.4): 4.8074293
• Log P: 4.8074293
• 摩尔折射率: 122.0907 cm^3
• 极化性: 47.118435 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