4-(2-phenoxyethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 600757
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: C(c1cc(CN2CCC(=O)N(CC2)CCOc2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2/c22-21(23,24)18-6-4-5-17(15-18)16-25-10-9-20(27)26(12-11-25)13-14-28-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
• InChIKey: UZVOVWIZTGNSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenoxyethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-phenoxyethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-phenoxyethyl)-1-[3-(trifluoromethyl)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): 1.8546475
• LogD (pH = 7.4): 3.3812091
• Log P: 3.6204214
• 摩尔折射率: 101.5572 cm^3
• 极化性: 38.32788 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6