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]-N-(2-methylpropyl)benzamide

• ChemBase编号: 202597
• 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)NCC(C)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCC(C)C
• InChI: InChI=1S/C26H28N4O4/c1-15(2)14-27-23(31)18-7-5-6-8-21(18)30-24(32)26(3)22-17(11-12-29(26)25(30)33)19-13-16(34-4)9-10-20(19)28-22/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,27,31)/t26-/m0/s1
• InChIKey: DQVJCCWXSWRHRS-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 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-(2-methylpropyl)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-(2-methylpropyl)benzamide

登记号

• PubChem SID: 164258507
• PubChem CID: 16400249

理论计算性质

• Acid pKa: 14.0848255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.243885
• LogD (pH = 7.4): 3.2438853
• Log P: 3.2438853
• 摩尔折射率: 128.1444 cm^3
• 极化性: 49.823616 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