N-[4-({4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 524234
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CCN(Cc2ccc(NC(=O)C)cc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-16(26)23-20-7-5-17(6-8-20)14-24-10-9-21(27)25(12-11-24)15-18-3-2-4-19(22)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: MGWFYMZPPKXOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(3-chlorobenzyl)-5-oxo-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6544369
• LogD (pH = 7.4): 2.2995982
• Log P: 2.6647513
• 摩尔折射率: 109.3117 cm^3
• 极化性: 41.55499 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5