3-ethyl-1-[3-(1H-imidazol-5-yl)phenyl]-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 649080
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CCC)CN(C(=O)Nc1cc(c2[nH]cnc2)ccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Nc1cccc(c1)c1cnc[nH]1)CC
• InChI: InChI=1S/C18H22N6O2/c1-3-6-17-22-16(23-26-17)11-24(4-2)18(25)21-14-8-5-7-13(9-14)15-10-19-12-20-15/h5,7-10,12H,3-4,6,11H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: QAEMQOMTTSNZQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.22316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.883048
• LogD (pH = 7.4): 2.443786
• Log P: 2.4944432
• 摩尔折射率: 100.5162 cm^3
• 极化性: 37.92952 Å^3
• 极化表面积: 99.94 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: 2.59
• LOG S: -3.99
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7