(2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid

• ChemBase编号: 204748
• 分子式: C20H25NO7
• 平均质量: 391.415
• 单一同位素质量: 391.16310215
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO7/c1-10(2)6-14(19(23)24)21-17(22)9-13-11(3)18-15(27-5)7-12(26-4)8-16(18)28-20(13)25/h7-8,10,14H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: WXVNYNFKVUXYOT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-methylpentanoic acid

登记号

• PubChem SID: 164260658
• PubChem CID: 1770237

理论计算性质

• Acid pKa: 3.2907636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18673943
• LogD (pH = 7.4): -1.423161
• Log P: 2.0048802
• 摩尔折射率: 100.3515 cm^3
• 极化性: 39.116787 Å^3
• 极化表面积: 111.16 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