N-[4-({4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 473410
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCN(Cc2ccc(NC(=O)C)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-17-5-3-4-6-20(17)16-25-14-13-24(12-11-22(25)27)15-19-7-9-21(10-8-19)23-18(2)26/h3-10H,11-16H2,1-2H3,(H,23,26)
• InChIKey: CWYXQWSZKJYSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(2-methylbenzyl)-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): 0.5078352
• LogD (pH = 7.4): 2.1747699
• Log P: 2.5741282
• 摩尔折射率: 109.5481 cm^3
• 极化性: 41.461792 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: 2.93
• LOG S: -3.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5