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

• ChemBase编号: 601161
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C(=O)CCN(CC1)CC(C)C)Cc1c(C)cccc1
• Canonical SMILES: CC(CN1CCN(C(=O)CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C17H26N2O/c1-14(2)12-18-9-8-17(20)19(11-10-18)13-16-7-5-4-6-15(16)3/h4-7,14H,8-13H2,1-3H3
• InChIKey: JDUJCAFEEASCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-isobutyl-4-(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): -0.15110606
• LogD (pH = 7.4): 1.561543
• Log P: 2.8562477
• 摩尔折射率: 83.8167 cm^3
• 极化性: 32.528336 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: 3.66
• LOG S: -1.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3