N-(butan-2-yl)-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: 202454
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)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)cc(cc3)OC)C
• InChI: InChI=1S/C26H28N4O4/c1-5-15(2)27-23(31)18-8-6-7-9-21(18)30-24(32)26(3)22-17(12-13-29(26)25(30)33)19-14-16(34-4)10-11-20(19)28-22/h6-11,14-15,28H,5,12-13H2,1-4H3,(H,27,31)/t15?,26-/m0/s1
• InChIKey: QHRPVAVMPKDHJT-SUDJFYTKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258364
• PubChem CID: 16400163

理论计算性质

• Acid pKa: 14.186727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2954872
• LogD (pH = 7.4): 3.2954874
• Log P: 3.2954874
• 摩尔折射率: 128.0916 cm^3
• 极化性: 49.82359 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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