4-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 702377
• 分子式: C14H17F3N2O
• 平均质量: 286.2927896
• 单一同位素质量: 286.12929783
• SMILES: C(c1c(CN2CCC(=O)N(CC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CCC1=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O/c1-18-8-9-19(7-6-13(18)20)10-11-4-2-3-5-12(11)14(15,16)17/h2-5H,6-10H2,1H3
• InChIKey: DEUDITSWIBUDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-methyl-1-[2-(trifluoromethyl)benzyl]-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): -0.009905088
• LogD (pH = 7.4): 1.6252856
• Log P: 1.9763716
• 摩尔折射率: 71.005 cm^3
• 极化性: 26.295513 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: 2.87
• LOG S: -0.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2