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

• ChemBase编号: 217711
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCC(C)C)c(=O)o2
• InChI: InChI=1S/C24H33NO5/c1-14(2)10-12-25-20(26)8-7-16-15(3)21-19(28-6)13-18-17(22(21)29-23(16)27)9-11-24(4,5)30-18/h13-14H,7-12H2,1-6H3,(H,25,26)
• InChIKey: GIDQKJUJZFVZHE-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-(3-methylbutyl)propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-methylbutyl)propanamide

登记号

• PubChem SID: 164273621
• PubChem CID: 16407708

理论计算性质

• Acid pKa: 15.260659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.941117
• LogD (pH = 7.4): 3.9411182
• Log P: 3.9411182
• 摩尔折射率: 116.0902 cm^3
• 极化性: 45.083866 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