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

• ChemBase编号: 330521
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)CN(CC(C1)OCC(=O)N(CC)CC)Cc1cc(O)ccc1)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(Cc2cccc(c2)O)CC(=O)N(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C26H35N3O4/c1-3-28(4-2)26(32)20-33-24-17-27(16-22-11-8-12-23(30)15-22)19-25(31)29(18-24)14-13-21-9-6-5-7-10-21/h5-12,15,24,30H,3-4,13-14,16-20H2,1-2H3
• InChIKey: CIHHFQFZUIWOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7493577
• LogD (pH = 7.4): 2.3921928
• Log P: 2.4158797
• 摩尔折射率: 129.5915 cm^3
• 极化性: 50.21208 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -1.85
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8