N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 789416
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)CN(Cc2c3nccnc3ccc2)CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1cccc2c1nccn2)CC
• InChI: InChI=1S/C28H35N5O3/c1-3-32(4-2)27(35)21-36-24-18-31(17-23-11-8-12-25-28(23)30-15-14-29-25)20-26(34)33(19-24)16-13-22-9-6-5-7-10-22/h5-12,14-15,24H,3-4,13,16-21H2,1-2H3
• InChIKey: AECOJDCEQXQHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(5-quinoxalinylmethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9207565
• LogD (pH = 7.4): 1.9824314
• Log P: 2.0452776
• 摩尔折射率: 139.003 cm^3
• 极化性: 55.340668 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -1.61
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8