N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide

• ChemBase编号: 318504
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2cccnc2)CC(=O)N(C1)Cc1ccc(cc1)OC)CC
• InChI: InChI=1S/C25H34N4O4/c1-4-28(5-2)25(31)19-33-23-16-27(14-21-7-6-12-26-13-21)18-24(30)29(17-23)15-20-8-10-22(32-3)11-9-20/h6-13,23H,4-5,14-19H2,1-3H3
• InChIKey: PJBAFDQGBSDMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({1-[(4-methoxyphenyl)methyl]-2-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-6-yl}oxy)acetamide
• 别名: N,N-diethyl-2-{[1-(4-methoxybenzyl)-2-oxo-4-(3-pyridinylmethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.42440966
• LogD (pH = 7.4): 1.0379891
• Log P: 1.0554402
• 摩尔折射率: 127.1619 cm^3
• 极化性: 49.387543 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 3.09
• LOG S: 0.25
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7