3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-phenylbutan-2-yl)propanamide

• ChemBase编号: 197956
• 分子式: C26H27NO4
• 平均质量: 417.49688
• 单一同位素质量: 417.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: CC(NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)CCc1ccccc1
• InChI: InChI=1S/C26H27NO4/c1-16-15-30-23-14-24-22(13-21(16)23)18(3)20(26(29)31-24)11-12-25(28)27-17(2)9-10-19-7-5-4-6-8-19/h4-8,13-15,17H,9-12H2,1-3H3,(H,27,28)
• InChIKey: XJXUQCAZMFMUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-phenylbutan-2-yl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-phenylbutan-2-yl)propanamide

登记号

• PubChem SID: 164253866
• PubChem CID: 3829523

理论计算性质

• Acid pKa: 15.262042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.010755
• LogD (pH = 7.4): 5.0107565
• Log P: 5.0107565
• 摩尔折射率: 120.0437 cm^3
• 极化性: 47.38177 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds