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

• ChemBase编号: 827552
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c1(n(Cc2cc(no2)c2cnccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H14N4OS/c1-12-4-8-23-16(12)17-19-6-7-21(17)11-14-9-15(20-22-14)13-3-2-5-18-10-13/h2-10H,11H2,1H3
• InChIKey: SNKLVWGOKYWUCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9491189
• LogD (pH = 7.4): 3.213374
• Log P: 3.2182145
• 摩尔折射率: 99.4816 cm^3
• 极化性: 35.224922 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: 1.51
• LOG S: -2.84
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4