4-{5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 349910
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c1(c2nc(no2)c2ccncc2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1nc(sc1c1onc(n1)c1ccncc1)C(C)C
• InChI: InChI=1S/C14H14N4OS/c1-8(2)14-16-9(3)11(20-14)13-17-12(18-19-13)10-4-6-15-7-5-10/h4-8H,1-3H3
• InChIKey: XHKFOIVUSYEBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0466428
• LogD (pH = 7.4): 3.0472126
• Log P: 3.0472198
• 摩尔折射率: 98.256 cm^3
• 极化性: 30.109764 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.94
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3