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

• ChemBase编号: 500909
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1csc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)9-15-10-16(24-22-15)17(23)20-8-5-14-11-25-18(21-14)13-3-6-19-7-4-13/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,23)
• InChIKey: NCGYBSKAEOECLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.456289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.40115
• LogD (pH = 7.4): 2.4043753
• Log P: 2.404451
• 摩尔折射率: 106.6635 cm^3
• 极化性: 36.89316 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7