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

• ChemBase编号: 384446
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(OC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-23(9-13-21-14(26-22-13)10-4-2-5-10)15(24)20-11-6-3-7-12(8-11)25-16(17,18)19/h3,6-8,10H,2,4-5,9H2,1H3,(H,20,24)
• InChIKey: PKYSNYIEUNKAGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9334345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.442305
• LogD (pH = 7.4): 4.4423037
• Log P: 4.442305
• 摩尔折射率: 83.6417 cm^3
• 极化性: 31.491566 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6