2-[2-(furan-2-yl)phenyl]-1-[(2-methyloxolan-2-yl)methyl]-1H-imidazole

• ChemBase编号: 672781
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(n(CC2(OCCC2)C)ccn1)c1c(c2occc2)cccc1
• Canonical SMILES: CC1(CCCO1)Cn1ccnc1c1ccccc1c1ccco1
• InChI: InChI=1S/C19H20N2O2/c1-19(9-5-13-23-19)14-21-11-10-20-18(21)16-7-3-2-6-15(16)17-8-4-12-22-17/h2-4,6-8,10-12H,5,9,13-14H2,1H3
• InChIKey: PWXUJWWNWIKJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(furan-2-yl)phenyl]-1-[(2-methyloxolan-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-[2-(furan-2-yl)phenyl]-1-[(2-methyloxolan-2-yl)methyl]imidazole
• 别名: 2-[2-(2-furyl)phenyl]-1-[(2-methyltetrahydrofuran-2-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0087917
• LogD (pH = 7.4): 3.4953253
• Log P: 3.5098598
• 摩尔折射率: 99.4311 cm^3
• 极化性: 36.19491 Å^3
• 极化表面积: 40.19 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.86
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4