4-{9-acetyl-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11(16),12,14-pentaen-2-yl}-2-methoxyphenyl acetate

• ChemBase编号: 186795
• 分子式: C27H23N3O7
• 平均质量: 501.48742
• 单一同位素质量: 501.15360009
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1=C(N2C(=O)C)c2c(C1=O)cccc2)c1cc(c(OC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(=O)C)C1C2=C(c3c(C2=O)cccc3)N(c2c1c(=O)n(C)c(=O)n2C)C(=O)C
• InChI: InChI=1S/C27H23N3O7/c1-13(31)30-23-16-8-6-7-9-17(16)24(33)21(23)20(22-25(30)28(3)27(35)29(4)26(22)34)15-10-11-18(37-14(2)32)19(12-15)36-5/h6-12,20H,1-5H3
• InChIKey: HCUBHFCSFKONPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{9-acetyl-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11(16),12,14-pentaen-2-yl}-2-methoxyphenyl acetate
• IUPAC传统名: 4-{9-acetyl-5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11(16),12,14-pentaen-2-yl}-2-methoxyphenyl acetate

登记号

• PubChem SID: 164242705
• PubChem CID: 2891165

理论计算性质

• Acid pKa: 8.706078
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0381441
• LogD (pH = 7.4): 1.0174714
• Log P: 1.0384142
• 摩尔折射率: 142.0394 cm^3
• 极化性: 50.116962 Å^3
• 极化表面积: 113.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds