3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-triethylphenyl)urea

• ChemBase编号: 752024
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1CNC(=O)Nc1c(cc(cc1CC)CC)CC)C1CC1
• Canonical SMILES: CCc1cc(CC)cc(c1NC(=O)NCc1noc(n1)C1CC1)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-12-9-13(5-2)17(14(6-3)10-12)22-19(24)20-11-16-21-18(25-23-16)15-7-8-15/h9-10,15H,4-8,11H2,1-3H3,(H2,20,22,24)
• InChIKey: NVVADJPDOZXOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-triethylphenyl)urea
• IUPAC传统名: 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-triethylphenyl)urea
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(2,4,6-triethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.129519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.968406
• LogD (pH = 7.4): 4.968406
• Log P: 4.968406
• 摩尔折射率: 100.0003 cm^3
• 极化性: 36.588623 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.9
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7