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

• ChemBase编号: 199541
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H19NO6/c1-8-11-4-6-13(19)9(2)15(11)24-17(23)12(8)5-7-14(20)18-10(3)16(21)22/h4,6,10,19H,5,7H2,1-3H3,(H,18,20)(H,21,22)/t10-/m0/s1
• InChIKey: WHXLFNDHQHGOGO-JTQLQIEISA-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]propanoic acid
• IUPAC传统名: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

登记号

• PubChem SID: 164255451
• PubChem CID: 5417153

理论计算性质

• Acid pKa: 3.4582338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.31208438
• LogD (pH = 7.4): -1.7274827
• Log P: 1.7205373
• 摩尔折射率: 85.3746 cm^3
• 极化性: 32.769493 Å^3
• 极化表面积: 112.93 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