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

• ChemBase编号: 199996
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)O)C(=O)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C22H21NO7/c1-11-15-7-9-17(25)12(2)20(15)30-22(29)16(11)8-10-18(26)23-19(21(27)28)13-3-5-14(24)6-4-13/h3-7,9,19,24-25H,8,10H2,1-2H3,(H,23,26)(H,27,28)/t19-/m0/s1
• InChIKey: UHOAYOKNAVBHGR-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255906
• PubChem CID: 6576362

理论计算性质

• Acid pKa: 3.2855027
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.587158
• LogD (pH = 7.4): -0.7085831
• Log P: 2.7846372
• 摩尔折射率: 107.2195 cm^3
• 极化性: 41.101086 Å^3
• 极化表面积: 133.16 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