4-(2-ethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 206091
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c12c3CN(COc3ccc2c2c(c(=O)o1)CCCC2)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1COc2c(C1)c1oc(=O)c3c(c1cc2)CCCC3
• InChI: InChI=1S/C23H23NO3/c1-2-15-7-3-6-10-20(15)24-13-19-21(26-14-24)12-11-17-16-8-4-5-9-18(16)23(25)27-22(17)19/h3,6-7,10-12H,2,4-5,8-9,13-14H2,1H3
• InChIKey: FFVGQNNKWKCZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 4-(2-ethylphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164262001
• PubChem CID: 1806746

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4751277
• LogD (pH = 7.4): 5.4751277
• Log P: 5.4751277
• 摩尔折射率: 105.5746 cm^3
• 极化性: 40.299072 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds