4-(2,5-dimethylphenyl)-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: 207412
• 分子式: C23H19NO3
• 平均质量: 357.40186
• 单一同位素质量: 357.13649347
• SMILES: c12c3CN(c4c(ccc(c4)C)C)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3)C
• InChI: InChI=1S/C23H19NO3/c1-14-7-8-15(2)20(11-14)24-12-19-21(26-13-24)10-9-17-16-5-3-4-6-18(16)23(25)27-22(17)19/h3-11H,12-13H2,1-2H3
• InChIKey: CJGCOEMSIMXTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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: 164263322
• PubChem CID: 1779692

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.565592
• LogD (pH = 7.4): 5.565592
• Log P: 5.565592
• 摩尔折射率: 105.3664 cm^3
• 极化性: 41.019928 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 1
• 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