4-ethyl-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 821156
• 分子式: C14H17F3N2O
• 平均质量: 286.2927896
• 单一同位素质量: 286.12929783
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C14H17F3N2O/c1-2-19-8-7-18(6-5-13(19)20)9-10-11(15)3-4-12(16)14(10)17/h3-4H,2,5-9H2,1H3
• InChIKey: VPZDADKVIKQLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-ethyl-1-(2,3,6-trifluorobenzyl)-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): 1.0711429
• LogD (pH = 7.4): 1.8543607
• Log P: 1.8834369
• 摩尔折射率: 70.4291 cm^3
• 极化性: 26.207273 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: -1.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2