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

• ChemBase编号: 783545
• 分子式: C20H15N5O2S
• 平均质量: 389.4304
• 单一同位素质量: 389.09464575
• SMILES: c1(nc(oc1C)c1sccc1)c1n(Cc2cc(no2)c2cnccc2)ccn1
• Canonical SMILES: Cc1oc(nc1c1nccn1Cc1onc(c1)c1cccnc1)c1cccs1
• InChI: InChI=1S/C20H15N5O2S/c1-13-18(23-20(26-13)17-5-3-9-28-17)19-22-7-8-25(19)12-15-10-16(24-27-15)14-4-2-6-21-11-14/h2-11H,12H2,1H3
• InChIKey: MCDCPANSNDJGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.162926
• LogD (pH = 7.4): 3.2555676
• Log P: 3.2568662
• 摩尔折射率: 125.0291 cm^3
• 极化性: 41.513123 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.45
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5