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

• ChemBase编号: 433277
• 分子式: C29H37N5O5
• 平均质量: 535.63458
• 单一同位素质量: 535.27946931
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)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)N1CCNC1=O)CC
• InChI: InChI=1S/C29H37N5O5/c1-3-31(4-2)27(36)21-39-25-18-32(15-13-22-9-6-5-7-10-22)26(35)20-33(19-25)28(37)23-11-8-12-24(17-23)34-16-14-30-29(34)38/h5-12,17,25H,3-4,13-16,18-21H2,1-2H3,(H,30,38)
• InChIKey: HRNVDRVZLFOLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89642274
• LogD (pH = 7.4): 0.89642274
• Log P: 0.89642274
• 摩尔折射率: 147.523 cm^3
• 极化性: 56.236362 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.8
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 8