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

• ChemBase编号: 416217
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: C(c1c(CN2CCC(=O)N(CC2)CC=C)cccc1)(F)(F)F
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O/c1-2-8-21-11-10-20(9-7-15(21)22)12-13-5-3-4-6-14(13)16(17,18)19/h2-6H,1,7-12H2
• InChIKey: FESNPCFPGSFSAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(prop-2-en-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(prop-2-en-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-allyl-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): 0.65045106
• LogD (pH = 7.4): 2.3139756
• Log P: 2.7076216
• 摩尔折射率: 80.1677 cm^3
• 极化性: 29.683626 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4