N-(butan-2-yl)-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: 202522
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC(CC)C)cccc1
• Canonical SMILES: CCC(NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H26N4O3/c1-4-15(2)26-22(30)18-10-6-8-12-20(18)29-23(31)25(3)21-17(13-14-28(25)24(29)32)16-9-5-7-11-19(16)27-21/h5-12,15,27H,4,13-14H2,1-3H3,(H,26,30)/t15?,25-/m0/s1
• InChIKey: KRWAWXQYQCTCSQ-RZNFBWOTSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-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: 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]-N-(sec-butyl)benzamide

登记号

• PubChem SID: 164258432
• PubChem CID: 16400206

理论计算性质

• Acid pKa: 14.152951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4531586
• LogD (pH = 7.4): 3.4531586
• Log P: 3.4531589
• 摩尔折射率: 121.6284 cm^3
• 极化性: 47.30492 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: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds