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

• ChemBase编号: 191307
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H21NO6/c1-13-10-17(20-15-8-5-9-16(15)23(28)30-18(20)11-13)29-12-19(25)24-21(22(26)27)14-6-3-2-4-7-14/h2-4,6-7,10-11,21H,5,8-9,12H2,1H3,(H,24,25)(H,26,27)/t21-/m0/s1
• InChIKey: KTXGWIJAWIQNSQ-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247217
• PubChem CID: 1769642

理论计算性质

• Acid pKa: 3.1622524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8113567
• LogD (pH = 7.4): -0.32782787
• Log P: 3.124027
• 摩尔折射率: 107.7369 cm^3
• 极化性: 41.64753 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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