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

• ChemBase编号: 566306
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1csc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-14-20-11(2)15(23-14)16(22)19-9-6-13-10-24-17(21-13)12-4-7-18-8-5-12/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,19,22)
• InChIKey: ZVJWDTSDUFZSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3699733
• LogD (pH = 7.4): 1.3732319
• Log P: 1.3732737
• 摩尔折射率: 101.222 cm^3
• 极化性: 34.982624 Å^3
• 极化表面积: 80.91 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: 1.6
• LOG S: -3.06
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6