(2S)-3-(4-hydroxyphenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase编号: 201553
• 分子式: C24H25NO7
• 平均质量: 439.4578
• 单一同位素质量: 439.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H25NO7/c1-13-17-8-10-20(31-3)14(2)22(17)32-24(30)18(13)9-11-21(27)25-19(23(28)29)12-15-4-6-16(26)7-5-15/h4-8,10,19,26H,9,11-12H2,1-3H3,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: MLRFPBSLKXMWGQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164257463
• PubChem CID: 1760344

理论计算性质

• Acid pKa: 3.442221
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.171981
• LogD (pH = 7.4): -0.17604354
• Log P: 3.2191925
• 摩尔折射率: 116.4568 cm^3
• 极化性: 44.83918 Å^3
• 极化表面积: 122.16 Å^2
• 可自由旋转的化学键: 8
• 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