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]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 202244
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCC1CCCO1
• InChI: InChI=1S/C26H26N4O4/c1-26-22-18(17-8-2-4-10-20(17)28-22)12-13-29(26)25(33)30(24(26)32)21-11-5-3-9-19(21)23(31)27-15-16-7-6-14-34-16/h2-5,8-11,16,28H,6-7,12-15H2,1H3,(H,27,31)/t16?,26-/m0/s1
• InChIKey: ZOTWHTSKMBKRHU-TZHIXCAUSA-N

名称和登记号

名称

• IUPAC标准名: 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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164258154
• PubChem CID: 16400041

理论计算性质

• Acid pKa: 14.029176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5758424
• LogD (pH = 7.4): 2.5758424
• Log P: 2.5758424
• 摩尔折射率: 126.1917 cm^3
• 极化性: 49.1143 Å^3
• 极化表面积: 94.74 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