2-[(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]-N-(4-fluorophenyl)benzamide

• ChemBase编号: 212934
• 分子式: C32H23FN4O3
• 平均质量: 530.5484232
• 单一同位素质量: 530.17541884
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H23FN4O3/c33-20-14-16-21(17-15-20)34-30(38)23-11-5-7-13-26(23)37-31(39)27-18-24-22-10-4-6-12-25(22)35-28(24)29(36(27)32(37)40)19-8-2-1-3-9-19/h1-17,27,29,35H,18H2,(H,34,38)/t27-,29?/m0/s1
• InChIKey: NVMBFFDHXQLHEL-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(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]-N-(4-fluorophenyl)benzamide
• IUPAC传统名: 2-[(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]-N-(4-fluorophenyl)benzamide

登记号

• PubChem SID: 164268844
• PubChem CID: 16404757

理论计算性质

• Acid pKa: 11.068452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.668997
• LogD (pH = 7.4): 5.6689095
• Log P: 5.6689982
• 摩尔折射率: 149.2813 cm^3
• 极化性: 57.11447 Å^3
• 极化表面积: 85.51 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

• 分类: Derivatives & analogs of Natural Compounds