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

• ChemBase编号: 219590
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCOC(=O)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCOC(=O)C)c(=O)o2
• InChI: InChI=1S/C23H29NO7/c1-13-15(6-7-19(26)24-10-11-29-14(2)25)22(27)30-21-16-8-9-23(3,4)31-17(16)12-18(28-5)20(13)21/h12H,6-11H2,1-5H3,(H,24,26)
• InChIKey: NWGVSVXTKDQJFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275500
• PubChem CID: 16409487

理论计算性质

• Acid pKa: 14.91666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.081223
• LogD (pH = 7.4): 2.0812235
• Log P: 2.0812235
• 摩尔折射率: 113.1118 cm^3
• 极化性: 44.0652 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 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