1-(2,2-dimethylpropyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 484196
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C1(=O)N(CCN(CC1)CC(C)(C)C)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)CC(C)(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-18(2,3)14-20-9-8-17(22)21(11-10-20)12-13-23-16-6-4-15(19)5-7-16/h4-7H,8-14H2,1-3H3
• InChIKey: QIOVLZPSCORMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• 别名: 1-(2,2-dimethylpropyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4760766
• LogD (pH = 7.4): 1.0542895
• Log P: 2.7831056
• 摩尔折射率: 89.3296 cm^3
• 极化性: 34.76799 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6