(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227344
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: C\1(=C/c2cc(c(cc2)OC)O)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1O)/C=C\1/Cc2c(C1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H18O5/c1-22-16-5-4-11(7-15(16)20)6-13-8-12-9-17(23-2)18(24-3)10-14(12)19(13)21/h4-7,9-10,20H,8H2,1-3H3/b13-6-
• InChIKey: CZANROICBWKETJ-MLPAPPSSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

登记号

• PubChem SID: 164283254
• PubChem CID: 71754473

理论计算性质

• Acid pKa: 9.8217745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.114403
• LogD (pH = 7.4): 3.1127932
• Log P: 3.1144235
• 摩尔折射率: 91.2426 cm^3
• 极化性: 34.602062 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 4
• 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