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

• ChemBase编号: 659232
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)O)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2ccc(cc2)O)CC(=O)N(C1)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C26H35N3O5/c1-4-28(5-2)26(32)19-34-24-16-27(14-20-6-10-22(30)11-7-20)18-25(31)29(17-24)15-21-8-12-23(33-3)13-9-21/h6-13,24,30H,4-5,14-19H2,1-3H3
• InChIKey: NOPVZNMGQUVERT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1103532
• LogD (pH = 7.4): 1.9331673
• Log P: 1.9695473
• 摩尔折射率: 131.2997 cm^3
• 极化性: 50.892 Å^3
• 极化表面积: 82.55 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: 3.92
• LOG S: -1.39
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7