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

• ChemBase编号: 715917
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(n2c(ncc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1ccnc1C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H22N6O2/c1-4-16-21-22-17(26-16)12-23(5-2)18(25)20-14-6-8-15(9-7-14)24-11-10-19-13(24)3/h6-11H,4-5,12H2,1-3H3,(H,20,25)
• InChIKey: KNSHFPVBEWJMKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0362648
• Log P: 1.1704798
• 摩尔折射率: 110.4616 cm^3
• 极化性: 37.194912 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.733789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21829511

Provided by Chembridge

• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1