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-methoxyethyl)benzamide

• ChemBase编号: 203446
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCOC)cccc1
• Canonical SMILES: COCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C25H26N4O5/c1-25-21-16(18-14-15(34-3)8-9-19(18)27-21)10-12-28(25)24(32)29(23(25)31)20-7-5-4-6-17(20)22(30)26-11-13-33-2/h4-9,14,27H,10-13H2,1-3H3,(H,26,30)/t25-/m0/s1
• InChIKey: DSDLXFZABPSULL-VWLOTQADSA-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-methoxyethyl)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-methoxyethyl)benzamide

登记号

• PubChem SID: 164259356
• PubChem CID: 6571202

理论计算性质

• Acid pKa: 14.058127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9526066
• LogD (pH = 7.4): 1.9526066
• Log P: 1.9526066
• 摩尔折射率: 125.4437 cm^3
• 极化性: 48.687798 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 6
• 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