3-[2-oxo-2-(5-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 589244
• 分子式: C23H22F3N3O3
• 平均质量: 445.4342896
• 单一同位素质量: 445.16132624
• SMILES: C1(=O)NC(CC(=O)N2CCC(=O)N(Cc3c(C(F)(F)F)cccc3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCN(C(=O)CC1)Cc1ccccc1C(F)(F)F)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C23H22F3N3O3/c24-23(25,26)18-8-4-1-5-15(18)14-29-12-11-28(10-9-20(29)30)21(31)13-19-16-6-2-3-7-17(16)22(32)27-19/h1-8,19H,9-14H2,(H,27,32)
• InChIKey: LUWSNPPKLNRJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(5-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-[2-oxo-2-(5-oxo-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-1-yl)ethyl]-2,3-dihydroisoindol-1-one
• 别名: 3-(2-oxo-2-{5-oxo-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-yl}ethyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.244732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0001643
• LogD (pH = 7.4): 2.0001643
• Log P: 2.0001643
• 摩尔折射率: 111.6744 cm^3
• 极化性: 41.401234 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.93
• LOG S: -4.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4