2-(oxolan-3-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole

• ChemBase编号: 551324
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: n1(c(ncc1)C1COCC1)c1c2c(ccc1)CCCC2
• Canonical SMILES: C1OCC(C1)c1nccn1c1cccc2c1CCCC2
• InChI: InChI=1S/C17H20N2O/c1-2-6-15-13(4-1)5-3-7-16(15)19-10-9-18-17(19)14-8-11-20-12-14/h3,5,7,9-10,14H,1-2,4,6,8,11-12H2
• InChIKey: KONHHIHBISWQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-3-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole
• IUPAC传统名: 2-(oxolan-3-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)imidazole
• 别名: 2-(tetrahydrofuran-3-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6840045
• LogD (pH = 7.4): 3.4005353
• Log P: 3.444074
• 摩尔折射率: 89.925 cm^3
• 极化性: 31.158298 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: 3.69
• LOG S: -4.31
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2