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

• ChemBase编号: 425006
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(=O)CCN(CC(C)(C)C)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)CC(C)(C)C
• InChI: InChI=1S/C18H28N2O/c1-15-7-5-6-8-16(15)13-20-12-11-19(10-9-17(20)21)14-18(2,3)4/h5-8H,9-14H2,1-4H3
• InChIKey: TWVVCVYPIJUYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,2-dimethylpropyl)-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): 0.32921767
• LogD (pH = 7.4): 2.0737877
• Log P: 3.2342486
• 摩尔折射率: 88.2148 cm^3
• 极化性: 34.373707 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: 3.92
• LOG S: -1.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4