2-[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: 215667
• 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)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C22H27NO7/c1-5-12-9-18(25)29-20-13-7-8-22(3,4)30-15(13)10-16(19(12)20)28-11-17(24)23-14(6-2)21(26)27/h9-10,14H,5-8,11H2,1-4H3,(H,23,24)(H,26,27)
• InChIKey: BTJPYYOCXCJPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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: 2-[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: 164271577
• PubChem CID: 16406233

理论计算性质

• Acid pKa: 2.9850748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3814164
• LogD (pH = 7.4): -0.618762
• Log P: 2.857576
• 摩尔折射率: 108.2316 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: 7
• 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