4-ethyl-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 627393
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-2-20-10-9-19(8-7-14(20)21)11-12-3-5-13(6-4-12)22-15(16,17)18/h3-6H,2,7-11H2,1H3
• InChIKey: ANGGMFVRAWVHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-ethyl-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-ethyl-1-[4-(trifluoromethoxy)benzyl]-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): 0.26614225
• LogD (pH = 7.4): 2.040168
• Log P: 2.8864427
• 摩尔折射率: 72.8502 cm^3
• 极化性: 28.873083 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: 3.54
• LOG S: -1.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3