3-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-methoxy-5-(trifluoromethyl)phenyl]urea

• ChemBase编号: 444051
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1cc(C(F)(F)F)cc(c1)OC)C
• Canonical SMILES: COc1cc(NC(=O)NC(c2onc(n2)C2CC2)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-8(14-22-13(23-26-14)9-3-4-9)20-15(24)21-11-5-10(16(17,18)19)6-12(7-11)25-2/h5-9H,3-4H2,1-2H3,(H2,20,21,24)
• InChIKey: CUBCBAXPNXILAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.881534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4150033
• LogD (pH = 7.4): 3.415002
• Log P: 3.4150033
• 摩尔折射率: 88.0045 cm^3
• 极化性: 31.473602 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 3.18
• LOG S: -4.62
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6