1-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}cyclopentan-1-amine

• ChemBase编号: 599289
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1C1(N)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)C1(N)CCCC1
• InChI: InChI=1S/C17H20FN3O2/c18-13-5-3-12(4-6-13)16(9-10-22-11-16)14-20-15(23-21-14)17(19)7-1-2-8-17/h3-6H,1-2,7-11,19H2
• InChIKey: YBVJTNJEGRXMMB-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}cyclopentan-1-amine
• IUPAC传统名: 1-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}cyclopentan-1-amine
• 别名: (1-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64853996
• LogD (pH = 7.4): 2.3418896
• Log P: 2.8375528
• 摩尔折射率: 94.8544 cm^3
• 极化性: 31.979786 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.95
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3