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

• ChemBase编号: 206131
• 分子式: C18H21NO7
• 平均质量: 363.36184
• 单一同位素质量: 363.13180202
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H21NO7/c1-5-12(17(21)22)19-16(20)7-11-9(2)10-6-14(24-3)15(25-4)8-13(10)26-18(11)23/h6,8,12H,5,7H2,1-4H3,(H,19,20)(H,21,22)
• InChIKey: CFLGRRJTMXNSRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262041
• PubChem CID: 3648224

理论计算性质

• Acid pKa: 3.2664826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9413248
• LogD (pH = 7.4): -2.159695
• Log P: 1.2732924
• 摩尔折射率: 91.2019 cm^3
• 极化性: 35.46001 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