N-(4,4-diphenylbutyl)-2-[(2S)-12-methoxy-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: 202434
• 分子式: C38H36N4O4
• 平均质量: 612.71684
• 单一同位素质量: 612.27365565
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCC(c2ccccc2)c2ccccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H36N4O4/c1-38-34-29(31-24-27(46-2)19-20-32(31)40-34)21-23-41(38)37(45)42(36(38)44)33-18-10-9-16-30(33)35(43)39-22-11-17-28(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-10,12-16,18-20,24,28,40H,11,17,21-23H2,1-2H3,(H,39,43)/t38-/m0/s1
• InChIKey: ARYSLYFDYXBNNM-LHEWISCISA-N

名称和登记号

名称

• IUPAC标准名: N-(4,4-diphenylbutyl)-2-[(2S)-12-methoxy-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-(4,4-diphenylbutyl)-2-[(2S)-12-methoxy-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: 164258344
• PubChem CID: 16400154

理论计算性质

• Acid pKa: 14.088162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.3226767
• LogD (pH = 7.4): 6.3226767
• Log P: 6.3226767
• 摩尔折射率: 177.6134 cm^3
• 极化性: 68.94779 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 9
• 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