1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 484755
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCCN(CC1)C(=O)C)N(C)C
• InChI: InChI=1S/C17H24FN3O2/c1-13(22)20-8-5-9-21(11-10-20)17(23)16(19(2)3)14-6-4-7-15(18)12-14/h4,6-7,12,16H,5,8-11H2,1-3H3
• InChIKey: LVMHYNAYILBWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
• 别名: 2-(4-acetyl-1,4-diazepan-1-yl)-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9431181
• LogD (pH = 7.4): 0.38888037
• Log P: 0.5216673
• 摩尔折射率: 87.4493 cm^3
• 极化性: 33.474537 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3