3-methyl-2-[1-(1,2-oxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole

• ChemBase编号: 668680
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2oncc2)[nH]c2c(c1C)cccc2
• Canonical SMILES: Cc1c2ccccc2[nH]c1c1n(cnc1c1ccccc1)Cc1ccno1
• InChI: InChI=1S/C22H18N4O/c1-15-18-9-5-6-10-19(18)25-20(15)22-21(16-7-3-2-4-8-16)23-14-26(22)13-17-11-12-24-27-17/h2-12,14,25H,13H2,1H3
• InChIKey: MFYMDMHDLLTZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[1-(1,2-oxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole
• IUPAC传统名: 3-methyl-2-[3-(1,2-oxazol-5-ylmethyl)-5-phenylimidazol-4-yl]-1H-indole
• 别名: 2-[1-(isoxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 15.526912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0375943
• LogD (pH = 7.4): 4.2169666
• Log P: 4.2199583
• 摩尔折射率: 105.6247 cm^3
• 极化性: 43.47722 Å^3
• 极化表面积: 59.64 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: 3.88
• LOG S: -5.1
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4