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

• ChemBase编号: 356600
• 分子式: C20H25F3N2O
• 平均质量: 366.4205096
• 单一同位素质量: 366.19189809
• SMILES: N1(C(=O)CCN(CC2CC=CCC2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)CC1CCC=CC1
• InChI: InChI=1S/C20H25F3N2O/c21-20(22,23)18-9-5-4-8-17(18)15-25-13-12-24(11-10-19(25)26)14-16-6-2-1-3-7-16/h1-2,4-5,8-9,16H,3,6-7,10-15H2
• InChIKey: CMOMIMDXAKZDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(3-cyclohexen-1-ylmethyl)-4-[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): 0.57466656
• LogD (pH = 7.4): 2.2070827
• Log P: 3.7287333
• 摩尔折射率: 97.8666 cm^3
• 极化性: 36.277496 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: 4.67
• LOG S: -2.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4