methyl 2-[2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate

• ChemBase编号: 224699
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7/c1-5-6-7-14-10-19(26)30-22-15-8-9-23(2,3)31-16(15)11-17(21(14)22)29-13-18(25)24-12-20(27)28-4/h10-11H,5-9,12-13H2,1-4H3,(H,24,25)
• InChIKey: KAHKMZGXULULEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate
• IUPAC传统名: methyl 2-[2-({4-butyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetate

登记号

• PubChem SID: 164280609
• PubChem CID: 52905218

理论计算性质

• Acid pKa: 11.844422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8013206
• LogD (pH = 7.4): 2.801307
• Log P: 2.8013208
• 摩尔折射率: 113.1848 cm^3
• 极化性: 44.064796 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