4-(2-methylphenyl)-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: 207266
• 分子式: C22H17NO3
• 平均质量: 343.37528
• 单一同位素质量: 343.12084341
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H17NO3/c1-14-6-2-5-9-19(14)23-12-18-20(25-13-23)11-10-16-15-7-3-4-8-17(15)22(24)26-21(16)18/h2-11H,12-13H2,1H3
• InChIKey: KHELCARHHQNMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenyl)-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-methylphenyl)-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: 164263176
• PubChem CID: 1778549

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0521708
• LogD (pH = 7.4): 5.0521708
• Log P: 5.0521708
• 摩尔折射率: 100.3252 cm^3
• 极化性: 39.254154 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