ethyl 4-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase编号: 199676
• 分子式: C28H23N3O4
• 平均质量: 465.49992
• 单一同位素质量: 465.16885623
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C28H23N3O4/c1-2-35-27(33)18-12-14-19(15-13-18)30-26(32)23-16-21-20-10-6-7-11-22(20)29-24(21)25(31(23)28(30)34)17-8-4-3-5-9-17/h3-15,23,25,29H,2,16H2,1H3/t23-,25?/m0/s1
• InChIKey: LSQUUEKEDBBYEF-LFQPHHBNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC传统名: ethyl 4-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

登记号

• PubChem SID: 164255586
• PubChem CID: 16399450

理论计算性质

• Acid pKa: 12.925078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7946963
• LogD (pH = 7.4): 4.794695
• Log P: 4.7946963
• 摩尔折射率: 130.3053 cm^3
• 极化性: 51.11806 Å^3
• 极化表面积: 82.71 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