2-(2-methoxy-4-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}phenoxy)acetic acid

• ChemBase编号: 228201
• 分子式: C18H17NO7
• 平均质量: 359.33008
• 单一同位素质量: 359.10050189
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(OCC(=O)O)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C18H17NO7/c1-9-5-14-17(18(23)19-9)11(7-16(22)26-14)10-3-4-12(13(6-10)24-2)25-8-15(20)21/h3-6,11H,7-8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: RSSHIOUDBZDNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{7-methyl-2,5-dioxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-4-yl}phenoxy)acetic acid
• IUPAC传统名: 2-methoxy-4-{7-methyl-2,5-dioxo-3H,4H,6H-pyrano[3,2-c]pyridin-4-yl}phenoxyacetic acid

登记号

• PubChem SID: 164284111
• PubChem CID: 71755316

理论计算性质

• Acid pKa: 3.4973035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4922655
• LogD (pH = 7.4): -2.8743033
• Log P: 0.50200295
• 摩尔折射率: 91.1436 cm^3
• 极化性: 34.451912 Å^3
• 极化表面积: 111.16 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