4-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoic acid

• ChemBase编号: 218186
• 分子式: C21H19NO7
• 平均质量: 397.37806
• 单一同位素质量: 397.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19NO7/c1-11-14-8-9-16(27-2)19(28-3)18(14)29-21(26)15(11)10-17(23)22-13-6-4-12(5-7-13)20(24)25/h4-9H,10H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: IAXWQVONYVAYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoic acid
• IUPAC传统名: 4-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzoic acid

登记号

• PubChem SID: 164274096
• PubChem CID: 16408164

理论计算性质

• Acid pKa: 4.159829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0223979
• LogD (pH = 7.4): -0.6813328
• Log P: 2.379174
• 摩尔折射率: 104.914 cm^3
• 极化性: 39.448513 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 6
• 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