3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylurea

• ChemBase编号: 642919
• 分子式: C16H16F4N4O2
• 平均质量: 372.3174528
• 单一同位素质量: 372.12093865
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(c(C(F)(F)F)cc1)F)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C16H16F4N4O2/c1-24(8-13-22-14(26-23-13)9-3-2-4-9)15(25)21-10-5-6-11(12(17)7-10)16(18,19)20/h5-7,9H,2-4,8H2,1H3,(H,21,25)
• InChIKey: CSGQGLPTSAOHBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.5
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03

JChem

• 摩尔折射率: 86.7615 cm^3
• 极化性: 30.56586 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.812842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8893886
• LogD (pH = 7.4): 3.889387
• Log P: 3.8893886