5-({2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 481522
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c2sc(cc2)C2OCCC2)n(Cc2cc(no2)C(C)C)ccn1
• Canonical SMILES: CC(c1noc(c1)Cn1ccnc1c1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C18H21N3O2S/c1-12(2)14-10-13(23-20-14)11-21-8-7-19-18(21)17-6-5-16(24-17)15-4-3-9-22-15/h5-8,10,12,15H,3-4,9,11H2,1-2H3
• InChIKey: HSVLYGIULYQYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-({2-[5-(oxolan-2-yl)thiophen-2-yl]imidazol-1-yl}methyl)-1,2-oxazole
• 别名: 3-isopropyl-5-({2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.496848
• LogD (pH = 7.4): 3.7337303
• Log P: 3.7380629
• 摩尔折射率: 104.1884 cm^3
• 极化性: 36.19668 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.45
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5