N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 610054
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-15(20-11-19-12)10-24-8-7-18-17(22)14-9-16(23-21-14)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: LMMMCCFVUCMAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.724095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7764671
• LogD (pH = 7.4): 1.5058498
• Log P: 1.5552425
• 摩尔折射率: 95.4823 cm^3
• 极化性: 36.86824 Å^3
• 极化表面积: 83.81 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: 1.34
• LOG S: -2.84
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7