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

• ChemBase编号: 365886
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(=O)N(CCN(CC1)C1CCCC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)C1CCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-15-5-7-17(8-6-15)23-14-13-21-12-11-20(10-9-18(21)22)16-3-1-2-4-16/h5-8,16H,1-4,9-14H2
• InChIKey: OHTLGSPGBSFIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• 别名: 1-cyclopentyl-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): -0.83721644
• LogD (pH = 7.4): 0.5339738
• Log P: 2.5155034
• 摩尔折射率: 87.6005 cm^3
• 极化性: 34.045498 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.97
• LOG S: -1.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5