(2Z)-2-[(3-hydroxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 228052
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: C\1(=C/c2cc(O)ccc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cccc(c1)O)/C2=O
• InChI: InChI=1S/C18H16O4/c1-21-16-9-12-8-13(6-11-4-3-5-14(19)7-11)18(20)15(12)10-17(16)22-2/h3-7,9-10,19H,8H2,1-2H3/b13-6-
• InChIKey: HEZCAPPRPADRKM-MLPAPPSSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3-hydroxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-2-[(3-hydroxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

登记号

• PubChem SID: 164283962
• PubChem CID: 71755170

理论计算性质

• Acid pKa: 9.396211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.27204
• LogD (pH = 7.4): 3.2677615
• Log P: 3.2720947
• 摩尔折射率: 84.7794 cm^3
• 极化性: 32.07734 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 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