2-methyl-6-(4-phenoxyphenyl)-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: 204516
• 分子式: C27H23NO4
• 平均质量: 425.47582
• 单一同位素质量: 425.16270822
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c2c1CCC2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H23NO4/c1-17-25-18(14-24-22-8-5-9-23(22)27(29)32-26(17)24)15-28(16-30-25)19-10-12-21(13-11-19)31-20-6-3-2-4-7-20/h2-4,6-7,10-14H,5,8-9,15-16H2,1H3
• InChIKey: DTKVHBAHKBCJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(4-phenoxyphenyl)-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: 2-methyl-6-(4-phenoxyphenyl)-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: 164260426
• PubChem CID: 1768939

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.086278
• LogD (pH = 7.4): 6.086278
• Log P: 6.086278
• 摩尔折射率: 122.6134 cm^3
• 极化性: 46.94459 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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