6-chloro-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-2H-chromen-2-one

• ChemBase编号: 189014
• 分子式: C21H25ClO3
• 平均质量: 360.8744
• 单一同位素质量: 360.14922234
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC/C=C(\CCC=C(C)C)/C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC/C=C(\CCC=C(C)C)/C
• InChI: InChI=1S/C21H25ClO3/c1-5-16-11-21(23)25-19-13-20(18(22)12-17(16)19)24-10-9-15(4)8-6-7-14(2)3/h7,9,11-13H,5-6,8,10H2,1-4H3/b15-9-
• InChIKey: PQECBVKUBWAOII-DHDCSXOGSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-2H-chromen-2-one
• IUPAC传统名: 6-chloro-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethylchromen-2-one

登记号

• PubChem SID: 164244924
• PubChem CID: 1789155

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9946566
• LogD (pH = 7.4): 5.9946566
• Log P: 5.9946566
• 摩尔折射率: 104.6204 cm^3
• 极化性: 39.867928 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds