(2Z)-6-hydroxy-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 219064
• 分子式: C16H13NO5
• 平均质量: 299.27812
• 单一同位素质量: 299.07937252
• SMILES: C\1(=C\c2c(c(ncc2CO)C)O)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: OCc1cnc(c(c1/C=C/1\Oc2c(C1=O)ccc(c2)O)O)C
• InChI: InChI=1S/C16H13NO5/c1-8-15(20)12(9(7-18)6-17-8)5-14-16(21)11-3-2-10(19)4-13(11)22-14/h2-6,18-20H,7H2,1H3/b14-5-
• InChIKey: SLWOKPZBDQBSER-RZNTYIFUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}-1-benzofuran-3-one

登记号

• PubChem SID: 164274974
• PubChem CID: 16408988

理论计算性质

• Acid pKa: 7.542994
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3956232
• LogD (pH = 7.4): 0.4777888
• Log P: 0.7414917
• 摩尔折射率: 80.2586 cm^3
• 极化性: 29.847292 Å^3
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 2
• 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