N,N-diethyl-2-{[4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 642913
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: N1(C(=O)CN(Cc2ncc[nH]2)CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)Cc1ncc[nH]1)CC
• InChI: InChI=1S/C23H33N5O4/c1-4-27(5-2)23(30)17-32-20-13-26(15-21-24-10-11-25-21)16-22(29)28(14-20)12-18-6-8-19(31-3)9-7-18/h6-11,20H,4-5,12-17H2,1-3H3,(H,24,25)
• InChIKey: TWAXBLKFEQBZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(1H-imidazol-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[4-(1H-imidazol-2-ylmethyl)-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 12.618094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42357716
• LogD (pH = 7.4): 0.20173687
• Log P: 0.22780904
• 摩尔折射率: 121.6006 cm^3
• 极化性: 47.119156 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -0.67
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7