[5-(1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenyl-1H-imidazol-5-yl)furan-2-yl]methanol

• ChemBase编号: 362548
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(cnc1c1ccccc1)C1CC2(OC1)CCCC2)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1c(ncn1C1COC2(C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-13-18-8-9-19(27-18)21-20(16-6-2-1-3-7-16)23-15-24(21)17-12-22(26-14-17)10-4-5-11-22/h1-3,6-9,15,17,25H,4-5,10-14H2
• InChIKey: WICZHFBXTKTAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenyl-1H-imidazol-5-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(3-{1-oxaspiro[4.4]nonan-3-yl}-5-phenylimidazol-4-yl)furan-2-yl]methanol
• 别名: {5-[1-(1-oxaspiro[4.4]non-3-yl)-4-phenyl-1H-imidazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.743358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0270774
• LogD (pH = 7.4): 3.0707564
• Log P: 3.071349
• 摩尔折射率: 102.6846 cm^3
• 极化性: 42.278572 Å^3
• 极化表面积: 60.42 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 4