8-[(1E)-(4-chlorophenyl)(hydroxyimino)methyl]-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one

• ChemBase编号: 189861
• 分子式: C20H14ClNO4
• 平均质量: 367.78246
• 单一同位素质量: 367.06113561
• SMILES: c1(c(c2c3c(c(cc(=O)o3)C)ccc2o1)C)/C(=N/O)/c1ccc(cc1)Cl
• Canonical SMILES: O/N=C(/c1oc2c(c1C)c1oc(=O)cc(c1cc2)C)\c1ccc(cc1)Cl
• InChI: InChI=1S/C20H14ClNO4/c1-10-9-16(23)26-20-14(10)7-8-15-17(20)11(2)19(25-15)18(22-24)12-3-5-13(21)6-4-12/h3-9,24H,1-2H3/b22-18+
• InChIKey: CMZRRZPSKLLAMU-RELWKKBWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1E)-(4-chlorophenyl)(hydroxyimino)methyl]-4,9-dimethyl-2H-furo[2,3-h]chromen-2-one
• IUPAC传统名: 8-[(1E)-(4-chlorophenyl)(hydroxyimino)methyl]-4,9-dimethylfuro[2,3-h]chromen-2-one

登记号

• PubChem SID: 164245771
• PubChem CID: 5728821

理论计算性质

• Acid pKa: 8.831074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7479696
• LogD (pH = 7.4): 4.7324405
• Log P: 4.7481775
• 摩尔折射率: 98.7924 cm^3
• 极化性: 38.381714 Å^3
• 极化表面积: 72.03 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