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

• ChemBase编号: 199206
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C23H23NO7/c1-12-16-7-9-19(26)13(2)21(16)31-23(30)17(12)8-10-20(27)24-18(22(28)29)11-14-3-5-15(25)6-4-14/h3-7,9,18,25-26H,8,10-11H2,1-2H3,(H,24,27)(H,28,29)/t18-/m0/s1
• InChIKey: TYXJXETWIBYAQJ-SFHVURJKSA-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]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

登记号

• PubChem SID: 164255116
• PubChem CID: 6851176

理论计算性质

• Acid pKa: 3.4436417
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0266378
• LogD (pH = 7.4): -0.38212243
• Log P: 3.0732985
• 摩尔折射率: 111.9745 cm^3
• 极化性: 42.936687 Å^3
• 极化表面积: 133.16 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