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

• ChemBase编号: 433859
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CCNC(=O)Nc1ccc(n2c(ncc2)C)cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H20N6O2/c1-12-19-10-11-24(12)15-6-4-14(5-7-15)21-18(25)20-9-8-16-22-17(23-26-16)13-2-3-13/h4-7,10-11,13H,2-3,8-9H2,1H3,(H2,20,21,25)
• InChIKey: XRRZHVMXQFQOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3110758
• LogD (pH = 7.4): 2.2009258
• Log P: 2.338288
• 摩尔折射率: 108.1622 cm^3
• 极化性: 36.474274 Å^3
• 极化表面积: 97.87 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: 0.96
• LOG S: -2.59
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6