1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 662182
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(onc1CC)c1ccc(NC(=O)NCc2cc(no2)CC(C)C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C19H23N5O3/c1-4-17-22-18(27-24-17)13-5-7-14(8-6-13)21-19(25)20-11-16-10-15(23-26-16)9-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,20,21,25)
• InChIKey: PFVBCHYOGBSWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.823523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9436967
• LogD (pH = 7.4): 3.9436984
• Log P: 3.9437
• 摩尔折射率: 113.7635 cm^3
• 极化性: 38.223774 Å^3
• 极化表面积: 106.08 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: 6
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.73
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 7