2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 792433
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)c1ncccc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1c1ccccn1)c1sccc1C
• InChI: InChI=1S/C18H16N4OS/c1-12-6-10-24-16(12)18-21-15(13(2)23-18)11-22-9-8-20-17(22)14-5-3-4-7-19-14/h3-10H,11H2,1-2H3
• InChIKey: GTYMRPLTDMPINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 2-(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}imidazol-2-yl)pyridine
• 别名: 2-(1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.532301
• LogD (pH = 7.4): 3.5341141
• Log P: 3.5341375
• 摩尔折射率: 113.4644 cm^3
• 极化性: 36.321552 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4