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

• ChemBase编号: 200928
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C23H23NO6/c1-13-16-8-10-19(25)14(2)21(16)30-23(29)17(13)9-11-20(26)24-18(22(27)28)12-15-6-4-3-5-7-15/h3-8,10,18,25H,9,11-12H2,1-2H3,(H,24,26)(H,27,28)/t18-/m0/s1
• InChIKey: CIZPNLRUFPYKHO-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-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164256838
• PubChem CID: 6851436

理论计算性质

• Acid pKa: 3.6359918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5154176
• LogD (pH = 7.4): -0.013848649
• Log P: 3.3768637
• 摩尔折射率: 109.9936 cm^3
• 极化性: 42.301456 Å^3
• 极化表面积: 112.93 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