3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 790193
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(noc1CNC(=O)Nc1cc2ncn(c2cc1)C)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncn2C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H22N6O2/c1-24-11-20-14-9-13(7-8-15(14)24)21-18(25)19-10-16-22-17(23-26-16)12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,19,21,25)
• InChIKey: JCZFIIRZQPYLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(1-methyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N'-(1-methyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.98252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7010076
• LogD (pH = 7.4): 2.9951723
• Log P: 3.0011935
• 摩尔折射率: 98.6839 cm^3
• 极化性: 37.37253 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4