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

• ChemBase编号: 197105
• 分子式: C18H18N2O7
• 平均质量: 374.34472
• 单一同位素质量: 374.11140093
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)NCC(=O)O)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H18N2O7/c21-15(20-8-17(23)24)7-19-16(22)9-26-10-4-5-12-11-2-1-3-13(11)18(25)27-14(12)6-10/h4-6H,1-3,7-9H2,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: BHFQVMKGYKLFRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253015
• PubChem CID: 1750377

理论计算性质

• Acid pKa: 3.329678
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5857618
• LogD (pH = 7.4): -3.8507657
• Log P: -0.43110695
• 摩尔折射率: 91.1413 cm^3
• 极化性: 35.321346 Å^3
• 极化表面积: 131.03 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