(2Z)-6-hydroxy-2-(quinolin-4-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 217767
• 分子式: C18H11NO3
• 平均质量: 289.28484
• 单一同位素质量: 289.07389322
• SMILES: C\1(=C\c2c3c(ncc2)cccc3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccnc3c1cccc3)/C2=O
• InChI: InChI=1S/C18H11NO3/c20-12-5-6-14-16(10-12)22-17(18(14)21)9-11-7-8-19-15-4-2-1-3-13(11)15/h1-10,20H/b17-9-
• InChIKey: OEDNZAYZPQLHRI-MFOYZWKCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-(quinolin-4-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-(quinolin-4-ylmethylidene)-1-benzofuran-3-one

登记号

• PubChem SID: 164273677
• PubChem CID: 16407763

理论计算性质

• Acid pKa: 7.6524167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0378644
• LogD (pH = 7.4): 2.8649354
• Log P: 3.0563636
• 摩尔折射率: 82.9485 cm^3
• 极化性: 32.503075 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 1
• 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