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

• ChemBase编号: 574029
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1cnccc1)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2cccnc2)CC(=O)N(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C25H34N4O3/c1-3-28(4-2)25(31)20-32-23-17-27(16-22-11-8-13-26-15-22)19-24(30)29(18-23)14-12-21-9-6-5-7-10-21/h5-11,13,15,23H,3-4,12,14,16-20H2,1-2H3
• InChIKey: GSWJJOVBIXOCEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85088056
• LogD (pH = 7.4): 1.483277
• Log P: 1.5017726
• 摩尔折射率: 125.4537 cm^3
• 极化性: 48.708824 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -0.3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8