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

• ChemBase编号: 206256
• 分子式: C19H17NO6
• 平均质量: 355.34138
• 单一同位素质量: 355.10558727
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C19H17NO6/c1-10-15(25-9-16(21)20-11(2)18(22)23)8-7-13-12-5-3-4-6-14(12)19(24)26-17(10)13/h3-8,11H,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: DHCNRCCJWVIOOE-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262166
• PubChem CID: 6851445

理论计算性质

• Acid pKa: 3.4454992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17853732
• LogD (pH = 7.4): -1.1684166
• Log P: 2.2225418
• 摩尔折射率: 91.8255 cm^3
• 极化性: 36.496735 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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