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

• ChemBase编号: 495692
• 分子式: C23H32F3N3O4
• 平均质量: 471.5130896
• 单一同位素质量: 471.23449118
• SMILES: N1(C(=O)CCC(F)(F)F)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCC(F)(F)F)CC
• InChI: InChI=1S/C23H32F3N3O4/c1-3-27(4-2)22(32)17-33-19-14-28(13-11-18-8-6-5-7-9-18)21(31)16-29(15-19)20(30)10-12-23(24,25)26/h5-9,19H,3-4,10-17H2,1-2H3
• InChIKey: MWZWFQUWOJQLFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.289936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5571324
• LogD (pH = 7.4): 1.5571324
• Log P: 1.5571324
• 摩尔折射率: 117.2804 cm^3
• 极化性: 44.543743 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -2.72
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8