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

• ChemBase编号: 357669
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CNC(=O)Nc1c2c(cncc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc2c1ccnc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H21N5O2/c25-19(22-16-8-4-7-14-11-20-10-9-15(14)16)21-12-17-23-18(24-26-17)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6,12H2,(H2,21,22,25)
• InChIKey: FDAFKMDJYSKMJP-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-(isoquinolin-5-yl)urea
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(isoquinolin-5-yl)urea
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N'-isoquinolin-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.833214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1783154
• LogD (pH = 7.4): 3.2352977
• Log P: 3.2360883
• 摩尔折射率: 99.17 cm^3
• 极化性: 37.89384 Å^3
• 极化表面积: 92.94 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: 2.6
• LOG S: -3.98
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4