4-({5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 792757
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C1(c2nc(no2)CN2CCOCC2)(C(C1)(C)C)c1ccc(cc1)F
• Canonical SMILES: CC1(C)CC1(c1ccc(cc1)F)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C18H22FN3O2/c1-17(2)12-18(17,13-3-5-14(19)6-4-13)16-20-15(21-24-16)11-22-7-9-23-10-8-22/h3-6H,7-12H2,1-2H3
• InChIKey: QIPNHTZFBJROEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3764622
• LogD (pH = 7.4): 3.3895855
• Log P: 3.3897552
• 摩尔折射率: 99.9724 cm^3
• 极化性: 33.813667 Å^3
• 极化表面积: 51.39 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: 2.77
• LOG S: -2.97
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4