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

• ChemBase编号: 580896
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)NC(c2ccc(n3ncnc3)cc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccc(cc1)n1cncn1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)8-15-9-17(25-22-15)18(24)21-13(3)14-4-6-16(7-5-14)23-11-19-10-20-23/h4-7,9-13H,8H2,1-3H3,(H,21,24)
• InChIKey: XCJRVYVCGAOWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4358506
• LogD (pH = 7.4): 2.4359245
• Log P: 2.4359496
• 摩尔折射率: 96.2878 cm^3
• 极化性: 35.914368 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6