1-(3-cyanophenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea

• ChemBase编号: 428247
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(C#N)ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)C#N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H19N5O2/c1-2-22(11-15-20-16(24-21-15)13-6-4-7-13)17(23)19-14-8-3-5-12(9-14)10-18/h3,5,8-9,13H,2,4,6-7,11H2,1H3,(H,19,23)
• InChIKey: BXKOLAGTGFXXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanophenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea
• IUPAC传统名: 1-(3-cyanophenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea
• 别名: N'-(3-cyanophenyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylurea

理论计算性质

JChem

• Acid pKa: 13.013775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0674913
• LogD (pH = 7.4): 3.06749
• Log P: 3.0674913
• 摩尔折射率: 91.0416 cm^3
• 极化性: 33.154854 Å^3
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 5