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

• ChemBase编号: 216197
• 分子式: C22H27NO7
• 平均质量: 417.45228
• 单一同位素质量: 417.17875221
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H27NO7/c1-4-5-13-10-19(27)29-21-14-6-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-7-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: PIMSAVYPZIAKSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272107
• PubChem CID: 8015910

理论计算性质

• 极化性: 41.989037 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.5039752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.460018
• LogD (pH = 7.4): -0.92632383
• Log P: 2.4478707
• 摩尔折射率: 108.5141 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds