5-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 630272
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10(2)5-12-6-13(21-23-12)15(22)19-7-11-9-24-16(20-11)14-8-17-3-4-18-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,19,22)
• InChIKey: FGVDOBJEBREHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methylpropyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.19777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.691642
• LogD (pH = 7.4): 1.6916368
• Log P: 1.6916429
• 摩尔折射率: 99.641 cm^3
• 极化性: 34.214954 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6