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

• ChemBase编号: 359863
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1cc(c(cc1)OC)O)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2ccc(c(c2)O)OC)CC(=O)N(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C27H37N3O5/c1-4-29(5-2)27(33)20-35-23-17-28(16-22-11-12-25(34-3)24(31)15-22)19-26(32)30(18-23)14-13-21-9-7-6-8-10-21/h6-12,15,23,31H,4-5,13-14,16-20H2,1-3H3
• InChIKey: WPTIJMJKFCCFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851766
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8004493
• LogD (pH = 7.4): 2.246566
• Log P: 2.2582085
• 摩尔折射率: 136.0547 cm^3
• 极化性: 52.735508 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -1.66
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8