2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid

• ChemBase编号: 201656
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N(CC(=O)O)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-9-11-5-6-13(23-4)10(2)16(11)24-17(22)12(9)7-14(19)18(3)8-15(20)21/h5-6H,7-8H2,1-4H3,(H,20,21)
• InChIKey: WADCFKDAKUPJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylacetamido]acetic acid
• IUPAC传统名: [2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylacetamido]acetic acid

登记号

• PubChem SID: 164257566
• PubChem CID: 908921

理论计算性质

• Acid pKa: 3.3584082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0505171
• LogD (pH = 7.4): -2.336284
• Log P: 1.0767746
• 摩尔折射率: 85.6587 cm^3
• 极化性: 32.837704 Å^3
• 极化表面积: 93.14 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