3-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamido)propyl acetate

• ChemBase编号: 217774
• 分子式: C24H31NO7
• 平均质量: 445.50544
• 单一同位素质量: 445.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCOC(=O)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCCOC(=O)C)c(=O)o2
• InChI: InChI=1S/C24H31NO7/c1-14-16(7-8-20(27)25-11-6-12-30-15(2)26)23(28)31-22-17-9-10-24(3,4)32-18(17)13-19(29-5)21(14)22/h13H,6-12H2,1-5H3,(H,25,27)
• InChIKey: LWKRGWPCRUOBFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273684
• PubChem CID: 16407770

理论计算性质

• Acid pKa: 15.063807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1411822
• LogD (pH = 7.4): 2.1411831
• Log P: 2.1411831
• 摩尔折射率: 117.9772 cm^3
• 极化性: 45.898087 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 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