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

• ChemBase编号: 199321
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C16H17NO6/c1-8-10-4-5-12(18)9(2)15(10)23-16(22)11(8)6-13(19)17(3)7-14(20)21/h4-5,18H,6-7H2,1-3H3,(H,20,21)
• InChIKey: BRVVEZXNAYKKPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255231
• PubChem CID: 5417140

理论计算性质

• Acid pKa: 3.3640416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1918684
• LogD (pH = 7.4): -2.5426185
• Log P: 0.9308805
• 摩尔折射率: 81.1764 cm^3
• 极化性: 30.942482 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4
• 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