1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 436153
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: c1(n(ccn1)CCC1=CCCCC1)C1COCC1
• Canonical SMILES: C1CCC(=CC1)CCn1ccnc1C1COCC1
• InChI: InChI=1S/C15H22N2O/c1-2-4-13(5-3-1)6-9-17-10-8-16-15(17)14-7-11-18-12-14/h4,8,10,14H,1-3,5-7,9,11-12H2
• InChIKey: REEOTGUEHPVTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-2-(oxolan-3-yl)imidazole
• 别名: 1-(2-cyclohex-1-en-1-ylethyl)-2-(tetrahydrofuran-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): 1.5164164
• LogD (pH = 7.4): 2.3209643
• Log P: 2.40918
• 摩尔折射率: 73.6189 cm^3
• 极化性: 28.07351 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.19
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4