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

• ChemBase编号: 193489
• 分子式: C20H22N2O7
• 平均质量: 402.39788
• 单一同位素质量: 402.14270105
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C20H22N2O7/c1-10-6-14(18-12-4-3-5-13(12)20(27)29-15(18)7-10)28-11(2)19(26)22-8-16(23)21-9-17(24)25/h6-7,11H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: MCVZDCFVPSXAAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249399
• PubChem CID: 3748403

理论计算性质

• Acid pKa: 3.441767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3965043
• LogD (pH = 7.4): -2.7409027
• Log P: 0.65107864
• 摩尔折射率: 100.6764 cm^3
• 极化性: 38.898216 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