2-({4-[(4-acetamidophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase编号: 595927
• 分子式: C28H38N4O5
• 平均质量: 510.62512
• 单一同位素质量: 510.28422034
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(NC(=O)C)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2ccc(cc2)NC(=O)C)CC(=O)N(C1)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C28H38N4O5/c1-5-31(6-2)28(35)20-37-26-17-30(15-22-7-11-24(12-8-22)29-21(3)33)19-27(34)32(18-26)16-23-9-13-25(36-4)14-10-23/h7-14,26H,5-6,15-20H2,1-4H3,(H,29,33)
• InChIKey: GBCYJNFPXWWXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-acetamidophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC传统名: 2-({4-[(4-acetamidophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• 别名: 2-{[4-[4-(acetylamino)benzyl]-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 14.355074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5747981
• LogD (pH = 7.4): 1.4708982
• Log P: 1.510823
• 摩尔折射率: 144.1818 cm^3
• 极化性: 55.169815 Å^3
• 极化表面积: 91.42 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: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -1.92
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 8