{5-[1-(2,3-dihydro-1H-inden-4-yl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 540798
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: n1(c(c2oc(cc2)CO)ncc1)c1c2c(CCC2)ccc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1cccc2c1CCC2
• InChI: InChI=1S/C17H16N2O2/c20-11-13-7-8-16(21-13)17-18-9-10-19(17)15-6-2-4-12-3-1-5-14(12)15/h2,4,6-10,20H,1,3,5,11H2
• InChIKey: SHOKICWLXXPKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2,3-dihydro-1H-inden-4-yl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(2,3-dihydro-1H-inden-4-yl)imidazol-2-yl]furan-2-yl}methanol
• 别名: {5-[1-(2,3-dihydro-1H-inden-4-yl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.701224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9374847
• LogD (pH = 7.4): 2.9811716
• Log P: 2.981764
• 摩尔折射率: 101.0735 cm^3
• 极化性: 31.660078 Å^3
• 极化表面积: 51.19 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: 1
• Log P: 3.15
• LOG S: -3.94
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 3