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

• ChemBase编号: 218849
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCC(C)C)c(=O)o2
• InChI: InChI=1S/C23H31NO5/c1-13(2)12-24-19(25)8-7-15-14(3)20-18(27-6)11-17-16(21(20)28-22(15)26)9-10-23(4,5)29-17/h11,13H,7-10,12H2,1-6H3,(H,24,25)
• InChIKey: HNUVWQMFTSVGKB-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-methylpropyl)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-methylpropyl)propanamide

登记号

• PubChem SID: 164274759
• PubChem CID: 16408794

理论计算性质

• Acid pKa: 15.191881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5745013
• LogD (pH = 7.4): 3.5745032
• Log P: 3.5745032
• 摩尔折射率: 111.4122 cm^3
• 极化性: 43.24525 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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