2-(3-methylthiophen-2-yl)-1-(oxan-3-ylmethyl)-1H-imidazole

• ChemBase编号: 368154
• 分子式: C14H18N2OS
• 平均质量: 262.37052
• 单一同位素质量: 262.11398421
• SMILES: c1(n(ccn1)CC1COCCC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1CC1CCCOC1
• InChI: InChI=1S/C14H18N2OS/c1-11-4-8-18-13(11)14-15-5-6-16(14)9-12-3-2-7-17-10-12/h4-6,8,12H,2-3,7,9-10H2,1H3
• InChIKey: MFTNYJPANAJORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylthiophen-2-yl)-1-(oxan-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(3-methylthiophen-2-yl)-1-(oxan-3-ylmethyl)imidazole
• 别名: 2-(3-methyl-2-thienyl)-1-(tetrahydro-2H-pyran-3-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5837686
• LogD (pH = 7.4): 2.8519585
• Log P: 2.857135
• 摩尔折射率: 84.1369 cm^3
• 极化性: 28.760277 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.79
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3