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

• ChemBase编号: 318963
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(=O)N(CCN(Cc2c(cc(cc2)C)C)CC1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1ccc(cc1C)C
• InChI: InChI=1S/C17H26N2O2/c1-14-4-5-16(15(2)12-14)13-18-7-6-17(20)19(9-8-18)10-11-21-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: OSVKMKKBEUYIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• 别名: 1-(2,4-dimethylbenzyl)-4-(2-methoxyethyl)-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): -0.9199941
• LogD (pH = 7.4): 0.79608375
• Log P: 2.0783904
• 摩尔折射率: 86.1572 cm^3
• 极化性: 33.126717 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.13
• LOG S: -0.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4