3-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-oxazole

• ChemBase编号: 319893
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(c2n(CC(c3sccc3)OC)ccn2)onc(c1)CC
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1onc(c1)CC
• InChI: InChI=1S/C15H17N3O2S/c1-3-11-9-12(20-17-11)15-16-6-7-18(15)10-13(19-2)14-5-4-8-21-14/h4-9,13H,3,10H2,1-2H3
• InChIKey: FRILQZHSABVAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-oxazole
• IUPAC传统名: 3-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazol-2-yl}-1,2-oxazole
• 别名: 3-ethyl-5-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazol-2-yl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8276205
• LogD (pH = 7.4): 2.869258
• Log P: 2.8698206
• 摩尔折射率: 91.7652 cm^3
• 极化性: 31.411354 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.1
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6