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

• ChemBase编号: 216304
• 分子式: C24H23NO7
• 平均质量: 437.44192
• 单一同位素质量: 437.14745208
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C24H23NO7/c1-24(2)9-8-15-17(32-24)11-18(30-13-19(26)25-12-20(27)28)22-16(10-21(29)31-23(15)22)14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: BBSFJSFKEOMMMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272214
• PubChem CID: 16406695

理论计算性质

• Acid pKa: 2.8261209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.16257936
• LogD (pH = 7.4): -1.0364171
• Log P: 2.4555247
• 摩尔折射率: 123.8834 cm^3
• 极化性: 44.18303 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 6
• 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