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

• ChemBase编号: 511750
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(C(=O)CCc2ccncc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCc1ccncc1)CC
• InChI: InChI=1S/C27H36N4O4/c1-3-29(4-2)27(34)21-35-24-18-30(17-14-22-8-6-5-7-9-22)26(33)20-31(19-24)25(32)11-10-23-12-15-28-16-13-23/h5-9,12-13,15-16,24H,3-4,10-11,14,17-21H2,1-2H3
• InChIKey: RBZOOMNFRZRMEI-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-(pyridin-4-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-[3-(pyridin-4-yl)propanoyl]-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-({2-oxo-1-(2-phenylethyl)-4-[3-(4-pyridinyl)propanoyl]-1,4-diazepan-6-yl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.289932
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1665367
• LogD (pH = 7.4): 1.2813613
• Log P: 1.2831024
• 摩尔折射率: 134.4352 cm^3
• 极化性: 52.08318 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.39
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 9