2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11(16),12,14-hexaen-17-yl propanoate

• ChemBase编号: 185774
• 分子式: C26H23N3O5
• 平均质量: 457.47792
• 单一同位素质量: 457.16377085
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1=C(c3c(C1=N2)cccc3)OC(=O)CC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C2=C(OC(=O)CC)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C26H23N3O5/c1-5-18(30)34-23-17-9-7-6-8-16(17)22-20(23)19(14-10-12-15(33-4)13-11-14)21-24(27-22)28(2)26(32)29(3)25(21)31/h6-13,19H,5H2,1-4H3
• InChIKey: QSCBSQATQSQZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaen-17-yl propanoate
• IUPAC传统名: 2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaen-17-yl propanoate

登记号

• PubChem SID: 164241684
• PubChem CID: 5238426

理论计算性质

• Acid pKa: 10.012218
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8585284
• LogD (pH = 7.4): 2.8722434
• Log P: 2.873511
• 摩尔折射率: 135.6412 cm^3
• 极化性: 47.686184 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds