3-{[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 668878
• 分子式: C14H13ClN4O2S
• 平均质量: 336.79662
• 单一同位素质量: 336.04477436
• SMILES: n1c(onc1Cn1c(c2sc(cc2)Cl)ncc1)C1OCCC1
• Canonical SMILES: Clc1ccc(s1)c1nccn1Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H13ClN4O2S/c15-11-4-3-10(22-11)13-16-5-6-19(13)8-12-17-14(21-18-12)9-2-1-7-20-9/h3-6,9H,1-2,7-8H2
• InChIKey: CRSFRDOBIOPDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-chlorothiophen-2-yl)-1H-imidazol-1-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[2-(5-chlorothiophen-2-yl)imidazol-1-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[2-(5-chloro-2-thienyl)-1H-imidazol-1-yl]methyl}-5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6126473
• LogD (pH = 7.4): 2.8501055
• Log P: 2.8543797
• 摩尔折射率: 92.7855 cm^3
• 极化性: 31.906258 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.78
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4