4-benzyl-3-ethyl-1-(4,4,4-trifluorobutanoyl)-1,4-diazepan-5-one

• ChemBase编号: 614493
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)CCN(C(=O)CCC(F)(F)F)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-2-15-13-22(16(24)8-10-18(19,20)21)11-9-17(25)23(15)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: ZCTSLMXDCIIHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutanoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutanoyl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutanoyl)-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): 2.5997808
• LogD (pH = 7.4): 2.599781
• Log P: 2.599781
• 摩尔折射率: 88.2565 cm^3
• 极化性: 33.375782 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5