14-(3-fluoro-4-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase编号: 188343
• 分子式: C22H17FO4
• 平均质量: 364.3663832
• 单一同位素质量: 364.11108724
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H17FO4/c1-11-20-16(9-15-13-4-3-5-14(13)22(24)27-21(11)15)17(10-26-20)12-6-7-19(25-2)18(23)8-12/h6-10H,3-5H2,1-2H3
• InChIKey: QKWQJKZRWXIIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-fluoro-4-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC传统名: 14-(3-fluoro-4-methoxyphenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

登记号

• PubChem SID: 164244253
• PubChem CID: 1780963

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7639484
• LogD (pH = 7.4): 4.7639484
• Log P: 4.7639484
• 摩尔折射率: 98.6846 cm^3
• 极化性: 39.74876 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 2
• 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