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

• ChemBase编号: 777336
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C1(=O)N(CCN(Cc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C15H22N2O/c1-3-17-11-10-16(9-8-15(17)18)12-14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3
• InChIKey: JPDHREYLAOECCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-ethyl-1-(2-methylbenzyl)-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): -1.190704
• LogD (pH = 7.4): 0.43764934
• Log P: 1.9687525
• 摩尔折射率: 74.8211 cm^3
• 极化性: 28.838251 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -0.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2