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

• ChemBase编号: 358673
• 分子式: C30H39N5O5
• 平均质量: 549.66116
• 单一同位素质量: 549.29511937
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cc1ccc(cc1)N1CCNC1=O)CC
• InChI: InChI=1S/C30H39N5O5/c1-3-32(4-2)29(38)22-40-26-19-33(16-14-23-8-6-5-7-9-23)28(37)21-34(20-26)27(36)18-24-10-12-25(13-11-24)35-17-15-31-30(35)39/h5-13,26H,3-4,14-22H2,1-2H3,(H,31,39)
• InChIKey: OWDOUDLAXDTGJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87658817
• LogD (pH = 7.4): 0.87658817
• Log P: 0.87658817
• 摩尔折射率: 151.5744 cm^3
• 极化性: 58.284447 Å^3
• 极化表面积: 102.5 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: 3.9
• LOG S: -4.67
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 9