3-{[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 790665
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(n(cnc1c1ccccc1)Cc1nocc1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1n(cnc1c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C23H21N3O2/c1-27-21-13-18-9-5-8-17(18)12-20(21)23-22(16-6-3-2-4-7-16)24-15-26(23)14-19-10-11-28-25-19/h2-4,6-7,10-13,15H,5,8-9,14H2,1H3
• InChIKey: WIGTZSRNUXGHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-{[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenylimidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-{[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.540476
• LogD (pH = 7.4): 4.696747
• Log P: 4.699259
• 摩尔折射率: 108.5642 cm^3
• 极化性: 43.578487 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 3.8
• LOG S: -5.15
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5