6-ethyl-7-methoxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase编号: 183036
• 分子式: C19H18O3
• 平均质量: 294.34442
• 单一同位素质量: 294.12559444
• SMILES: c1(=O)c(c(oc2c1cc(c(c2)OC)CC)C)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C19H18O3/c1-4-13-10-15-17(11-16(13)21-3)22-12(2)18(19(15)20)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3
• InChIKey: AGMFDOOWGCLDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-methoxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-methoxy-2-methyl-3-phenylchromen-4-one

登记号

• PubChem SID: 164238946
• PubChem CID: 626232

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3399596
• LogD (pH = 7.4): 4.3399596
• Log P: 4.3399596
• 摩尔折射率: 87.6647 cm^3
• 极化性: 33.23699 Å^3
• 极化表面积: 35.53 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: Rare Derivatives of Natural Compounds