2-(1-benzofuran-2-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one

• ChemBase编号: 181341
• 分子式: C19H18O4
• 平均质量: 310.34382
• 单一同位素质量: 310.12050906
• SMILES: c1(C(=O)Cc2oc3c(c2)cccc3)c(cc(c(c1)CC)OC)O
• Canonical SMILES: CCc1cc(C(=O)Cc2cc3c(o2)cccc3)c(cc1OC)O
• InChI: InChI=1S/C19H18O4/c1-3-12-9-15(17(21)11-19(12)22-2)16(20)10-14-8-13-6-4-5-7-18(13)23-14/h4-9,11,21H,3,10H2,1-2H3
• InChIKey: NDOFDSGSGXYOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzofuran-2-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-(1-benzofuran-2-yl)-1-(5-ethyl-2-hydroxy-4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164237251
• PubChem CID: 728388

理论计算性质

• Acid pKa: 10.226773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.591103
• LogD (pH = 7.4): 4.590468
• Log P: 4.591111
• 摩尔折射率: 87.9876 cm^3
• 极化性: 34.76263 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds