4-ethyl-1-{[4-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 706757
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(c2c(C)cccc2)cc1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-3-23-15-14-22(13-12-21(23)24)16-18-8-10-19(11-9-18)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3
• InChIKey: PCHVSDGTWRZWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[4-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-{[4-(2-methylphenyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[(2'-methyl-4-biphenylyl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.54908943
• LogD (pH = 7.4): 2.2352264
• Log P: 3.615978
• 摩尔折射率: 99.9573 cm^3
• 极化性: 39.867 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3