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 acetate

• ChemBase编号: 185820
• 分子式: C25H21N3O5
• 平均质量: 443.45134
• 单一同位素质量: 443.14812079
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1=C(c3c(C1=N2)cccc3)OC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C2=C(OC(=O)C)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C25H21N3O5/c1-13(29)33-22-17-8-6-5-7-16(17)21-19(22)18(14-9-11-15(32-4)12-10-14)20-23(26-21)27(2)25(31)28(3)24(20)30/h5-12,18H,1-4H3
• InChIKey: XEAXZULFNGQILB-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 acetate
• 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 acetate

登记号

• PubChem SID: 164241730
• PubChem CID: 655363

理论计算性质

• Acid pKa: 10.013297
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1594381
• LogD (pH = 7.4): 2.171731
• Log P: 2.1729753
• 摩尔折射率: 131.0143 cm^3
• 极化性: 45.84914 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 4
• 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