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

• ChemBase编号: 218823
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccccc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCc1ccccc1)c(=O)o2
• InChI: InChI=1S/C27H31NO5/c1-17-19(10-11-23(29)28-15-13-18-8-6-5-7-9-18)26(30)32-25-20-12-14-27(2,3)33-21(20)16-22(31-4)24(17)25/h5-9,16H,10-15H2,1-4H3,(H,28,29)
• InChIKey: QQDFKLDLRGFVDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274733
• PubChem CID: 16408770

理论计算性质

• Acid pKa: 15.23121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3433337
• LogD (pH = 7.4): 4.343334
• Log P: 4.343334
• 摩尔折射率: 127.0356 cm^3
• 极化性: 49.146473 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