4-(3-ethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 206298
• 分子式: C23H19NO3
• 平均质量: 357.40186
• 单一同位素质量: 357.13649347
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H19NO3/c1-2-15-6-5-7-16(12-15)24-13-20-21(26-14-24)11-10-18-17-8-3-4-9-19(17)23(25)27-22(18)20/h3-12H,2,13-14H2,1H3
• InChIKey: CJWLMBRJIGEPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 4-(3-ethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164262208
• PubChem CID: 1807372

理论计算性质

• 极化性: 41.09882 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4967394
• LogD (pH = 7.4): 5.4967394
• Log P: 5.4967394
• 摩尔折射率: 104.9262 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds