N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 838583
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C18H20N4O3S/c1-12(2)8-13-9-15(25-22-13)10-21-17(23)16-5-4-14(24-16)11-26-18-19-6-3-7-20-18/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,23)
• InChIKey: NGGUHAHNRNYMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.612676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.448532
• LogD (pH = 7.4): 2.4486027
• Log P: 2.4486039
• 摩尔折射率: 100.7866 cm^3
• 极化性: 37.51098 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8