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

• ChemBase编号: 216781
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H25NO7/c1-4-5-12-8-18(26)28-20-13-6-7-21(2,3)29-14(13)9-15(19(12)20)27-11-16(23)22-10-17(24)25/h8-9H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: XYPFTIGVOKQGCB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272691
• PubChem CID: 8016347

理论计算性质

• Acid pKa: 2.8295562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4042369
• LogD (pH = 7.4): -1.2807983
• Log P: 2.2108579
• 摩尔折射率: 103.8147 cm^3
• 极化性: 40.15925 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