2-(3-methylthiophen-2-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole

• ChemBase编号: 565803
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(n(C2CC3(OC2)CCCC3)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1C1COC2(C1)CCCC2
• InChI: InChI=1S/C16H20N2OS/c1-12-4-9-20-14(12)15-17-7-8-18(15)13-10-16(19-11-13)5-2-3-6-16/h4,7-9,13H,2-3,5-6,10-11H2,1H3
• InChIKey: XIGWXECHQKLANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylthiophen-2-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole
• IUPAC传统名: 2-(3-methylthiophen-2-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}imidazole
• 别名: 2-(3-methyl-2-thienyl)-1-(1-oxaspiro[4.4]non-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3172324
• LogD (pH = 7.4): 3.5687711
• Log P: 3.5734885
• 摩尔折射率: 90.8551 cm^3
• 极化性: 31.714632 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.74
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2