1-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one

• ChemBase编号: 531404
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(nc(on1)CN1C(=O)CCCCC1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)c1noc(n1)CN1CCCCCC1=O
• InChI: InChI=1S/C19H22FN3O3/c20-15-7-5-14(6-8-15)19(9-11-25-13-19)18-21-16(26-22-18)12-23-10-3-1-2-4-17(23)24/h5-8H,1-4,9-13H2
• InChIKey: DQFZSZKQGBISNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one
• IUPAC传统名: 1-({3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one
• 别名: 1-({3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}methyl)azepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6625934
• LogD (pH = 7.4): 2.6625936
• Log P: 2.6625936
• 摩尔折射率: 104.8392 cm^3
• 极化性: 35.389854 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4