2-(5-methylfuran-2-yl)-1-[(2-methyloxolan-2-yl)methyl]-1H-imidazole

• ChemBase编号: 315169
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1(n(CC2(OCCC2)C)ccn1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nccn1CC1(C)CCCO1
• InChI: InChI=1S/C14H18N2O2/c1-11-4-5-12(18-11)13-15-7-8-16(13)10-14(2)6-3-9-17-14/h4-5,7-8H,3,6,9-10H2,1-2H3
• InChIKey: BWYGIGRMXZYFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylfuran-2-yl)-1-[(2-methyloxolan-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(5-methylfuran-2-yl)-1-[(2-methyloxolan-2-yl)methyl]imidazole
• 别名: 2-(5-methyl-2-furyl)-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): 1.9675932
• LogD (pH = 7.4): 2.060837
• Log P: 2.0621958
• 摩尔折射率: 79.4446 cm^3
• 极化性: 26.979767 Å^3
• 极化表面积: 40.19 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: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.11
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 3