2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 206369
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCC)cccc3
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H21NO6/c1-3-6-16(20(24)25)22-18(23)11-27-17-10-9-14-13-7-4-5-8-15(13)21(26)28-19(14)12(17)2/h4-5,7-10,16H,3,6,11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: XRHGWOKACIUHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: 2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164262279
• PubChem CID: 3617227

理论计算性质

• Acid pKa: 3.6072562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3012754
• LogD (pH = 7.4): -0.15086134
• Log P: 3.189633
• 摩尔折射率: 100.9505 cm^3
• 极化性: 40.170063 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds