3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 531816
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: n1c(onc1CCNC(=O)Nc1c(OC(F)(F)F)cccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H19F3N4O3/c18-17(19,20)26-13-8-4-3-7-12(13)22-16(25)21-10-9-14-23-15(27-24-14)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,22,25)
• InChIKey: GWTKHJKBZHLKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-[2-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.815476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.8177376
• LogD (pH = 7.4): 4.817722
• Log P: 4.8177376
• 摩尔折射率: 88.0454 cm^3
• 极化性: 33.296993 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.91
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7