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

• ChemBase编号: 660072
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1csc(n1)c1cnccn1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10(2)5-11-6-14(23-21-11)15(22)19-7-12-9-24-16(20-12)13-8-17-3-4-18-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,19,22)
• InChIKey: VVWJFMOZRMKWIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.270029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3356138
• LogD (pH = 7.4): 1.335564
• Log P: 1.335616
• 摩尔折射率: 99.4352 cm^3
• 极化性: 34.212646 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: 1.83
• LOG S: -3.27
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6