1-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 844612
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1nc(nc1)C(=O)C
• Canonical SMILES: Cc1oc(nc1Cn1cnc(n1)C(=O)C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H18N4O3/c1-14(26)20-22-13-25(24-20)12-19-15(2)27-21(23-19)16-7-6-10-18(11-16)28-17-8-4-3-5-9-17/h3-11,13H,12H2,1-2H3
• InChIKey: CKOZTHAVIXCRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3615355
• LogD (pH = 7.4): 3.3615415
• Log P: 3.361542
• 摩尔折射率: 125.4911 cm^3
• 极化性: 39.708885 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.03
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 6