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

• ChemBase编号: 215280
• 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)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C22H27NO7/c1-4-13-10-19(27)29-21-14-7-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-5-6-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: RUNONZQVXQXFGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271190
• PubChem CID: 7097209

理论计算性质

• Acid pKa: 3.7486365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5401477
• LogD (pH = 7.4): -0.9932566
• Log P: 2.2919633
• 摩尔折射率: 108.6681 cm^3
• 极化性: 41.989048 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds