N,N-diethyl-2-({4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 464953
• 分子式: C31H39N3O5
• 平均质量: 533.65846
• 单一同位素质量: 533.28897136
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cccc(c1)C#CC(O)(C)C)CC
• InChI: InChI=1S/C31H39N3O5/c1-5-32(6-2)29(36)23-39-27-20-33(18-16-24-11-8-7-9-12-24)28(35)22-34(21-27)30(37)26-14-10-13-25(19-26)15-17-31(3,4)38/h7-14,19,27,38H,5-6,16,18,20-23H2,1-4H3
• InChIKey: WMPVJBNQPHJPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({4-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[4-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.7127285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4796865
• LogD (pH = 7.4): 2.4796865
• Log P: 2.4796867
• 摩尔折射率: 149.4445 cm^3
• 极化性: 57.800907 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.37
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 9