(2Z)-2-(2H-chromen-3-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209857
• 分子式: C22H18O4
• 平均质量: 346.37592
• 单一同位素质量: 346.12050906
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C22H18O4/c1-14(2)12-24-17-7-8-18-20(11-17)26-21(22(18)23)10-15-9-16-5-3-4-6-19(16)25-13-15/h3-11H,1,12-13H2,2H3/b21-10-
• InChIKey: XZYPYBJQLXQCLV-FBHDLOMBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-one

登记号

• PubChem SID: 164265767
• PubChem CID: 1788492

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8699257
• LogD (pH = 7.4): 3.8699257
• Log P: 3.8699257
• 摩尔折射率: 101.5314 cm^3
• 极化性: 38.30633 Å^3
• 极化表面积: 44.76 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