(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid

• ChemBase编号: 206201
• 分子式: C19H23NO7
• 平均质量: 377.38842
• 单一同位素质量: 377.14745208
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO7/c1-9(2)17(18(22)23)20-16(21)7-12-10(3)11-6-14(25-4)15(26-5)8-13(11)27-19(12)24/h6,8-9,17H,7H2,1-5H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: GTJWHSANWCNAMJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164262111
• PubChem CID: 1807094

理论计算性质

• Acid pKa: 3.3450418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.501769
• LogD (pH = 7.4): -1.7778997
• Log P: 1.6382653
• 摩尔折射率: 95.6735 cm^3
• 极化性: 37.287277 Å^3
• 极化表面积: 111.16 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