2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-phenylpropyl)acetamide

• ChemBase编号: 219612
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCCc1ccccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C27H31NO5/c1-17-20(15-23(29)28-14-8-11-18-9-6-5-7-10-18)26(30)32-25-19-12-13-27(2,3)33-21(19)16-22(31-4)24(17)25/h5-7,9-10,16H,8,11-15H2,1-4H3,(H,28,29)
• InChIKey: HRLKEHHMNUIKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164275522
• PubChem CID: 16409508

理论计算性质

• Acid pKa: 14.682448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.343334
• LogD (pH = 7.4): 4.343334
• Log P: 4.343334
• 摩尔折射率: 127.0356 cm^3
• 极化性: 49.14655 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 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