6-(2-ethylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 206065
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H23NO3/c1-3-15-7-4-5-10-20(15)24-12-16-11-19-17-8-6-9-18(17)23(25)27-22(19)14(2)21(16)26-13-24/h4-5,7,10-11H,3,6,8-9,12-13H2,1-2H3
• InChIKey: QBIJKYJPAGEXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-ethylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC传统名: 6-(2-ethylphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164261975
• PubChem CID: 1806651

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5439806
• LogD (pH = 7.4): 5.5439806
• Log P: 5.5439806
• 摩尔折射率: 106.0148 cm^3
• 极化性: 40.22327 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