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

• ChemBase编号: 489941
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(=O)N(CCN(Cc2cc(c(cc2C)OC)C)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C17H26N2O2/c1-5-19-9-8-18(7-6-17(19)20)12-15-10-14(3)16(21-4)11-13(15)2/h10-11H,5-9,12H2,1-4H3
• InChIKey: POEKWWJVRHKZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-ethyl-1-(4-methoxy-2,5-dimethylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6161854
• LogD (pH = 7.4): 1.118936
• Log P: 2.3245027
• 摩尔折射率: 86.3255 cm^3
• 极化性: 33.110546 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -0.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2