N-(4-fluorophenyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 203463
• 分子式: C27H21FN4O3
• 平均质量: 468.4790432
• 单一同位素质量: 468.15976877
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)Nc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C27H21FN4O3/c1-27-23-19(18-6-2-4-8-21(18)30-23)14-15-31(27)26(35)32(25(27)34)22-9-5-3-7-20(22)24(33)29-17-12-10-16(28)11-13-17/h2-13,30H,14-15H2,1H3,(H,29,33)/t27-/m0/s1
• InChIKey: UVZKXPBWEWSGTG-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-(4-fluorophenyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164259373
• PubChem CID: 6571208

理论计算性质

• LogD (pH = 7.4): 4.317436
• Log P: 4.317524
• 摩尔折射率: 129.7118 cm^3
• 极化性: 49.36978 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.072391
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3175225

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds