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

• ChemBase编号: 200929
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NC(C(=O)O)CCC)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C21H25NO6/c1-4-6-15(20(24)25)22-19(23)12(3)27-16-9-11(2)10-17-18(16)13-7-5-8-14(13)21(26)28-17/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: BTCASKWFHPAYAI-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)propanamido]pentanoic acid
• IUPAC传统名: 2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid

登记号

• PubChem SID: 164256839
• PubChem CID: 3604596

理论计算性质

• LogD (pH = 7.4): -0.12918253
• Log P: 3.2922173
• 摩尔折射率: 101.4918 cm^3
• 极化性: 39.444397 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3217669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1300383

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds