N-(4-butoxyphenyl)-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: 203713
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)Nc2ccc(cc2)OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C31H30N4O4/c1-3-4-19-39-21-15-13-20(14-16-21)32-28(36)24-10-6-8-12-26(24)35-29(37)31(2)27-23(17-18-34(31)30(35)38)22-9-5-7-11-25(22)33-27/h5-16,33H,3-4,17-19H2,1-2H3,(H,32,36)/t31-/m0/s1
• InChIKey: GLWNPZMKVWZEMZ-HKBQPEDESA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butoxyphenyl)-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-butoxyphenyl)-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: 164259623
• PubChem CID: 16400885

理论计算性质

• Acid pKa: 11.408893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.341049
• LogD (pH = 7.4): 5.341009
• Log P: 5.3410497
• 摩尔折射率: 149.8322 cm^3
• 极化性: 57.759075 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 7
• 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: Derivatives & analogs of Natural Compounds