4-[(2-fluorophenyl)methyl]-1-(2-methylbutanoyl)-1,4-diazepan-5-one

• ChemBase编号: 491351
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CCN(C(=O)C(CC)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C17H23FN2O2/c1-3-13(2)17(22)19-9-8-16(21)20(11-10-19)12-14-6-4-5-7-15(14)18/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: VIJLRYOEFNVSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(2-methylbutanoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(2-methylbutanoyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-(2-methylbutanoyl)-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): 2.15621
• LogD (pH = 7.4): 2.1562102
• Log P: 2.1562102
• 摩尔折射率: 83.3213 cm^3
• 极化性: 31.946684 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3