2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetic acid

• ChemBase编号: 191679
• 分子式: C17H17NO6
• 平均质量: 331.31998
• 单一同位素质量: 331.10558727
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCC(=O)O
• InChI: InChI=1S/C17H17NO6/c1-9-5-12(23-8-14(19)18-7-15(20)21)16-10-3-2-4-11(10)17(22)24-13(16)6-9/h5-6H,2-4,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NYVPXSDCDBFMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetic acid
• IUPAC传统名: [2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetic acid

登记号

• PubChem SID: 164247589
• PubChem CID: 3606248

理论计算性质

• Acid pKa: 3.0214658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2553756
• LogD (pH = 7.4): -2.2843904
• Log P: 1.1875976
• 摩尔折射率: 83.379 cm^3
• 极化性: 32.12616 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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