N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 759639
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: N1(C(=O)CCc2nccnc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1nccnc1)CC
• InChI: InChI=1S/C26H35N5O4/c1-3-29(4-2)26(34)20-35-23-17-30(15-12-21-8-6-5-7-9-21)25(33)19-31(18-23)24(32)11-10-22-16-27-13-14-28-22/h5-9,13-14,16,23H,3-4,10-12,15,17-20H2,1-2H3
• InChIKey: HNXONOKXBHEXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyrazin-2-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-({2-oxo-1-(2-phenylethyl)-4-[3-(2-pyrazinyl)propanoyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.289932
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.060658626
• LogD (pH = 7.4): -0.06065416
• Log P: -0.060654104
• 摩尔折射率: 131.8545 cm^3
• 极化性: 51.203537 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -1.78
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 9