3-methyl-5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 423180
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(n(Cc2onc(c2)C)ccn1)C(c1ccccc1)C
• Canonical SMILES: Cc1noc(c1)Cn1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C16H17N3O/c1-12-10-15(20-18-12)11-19-9-8-17-16(19)13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3
• InChIKey: SZOKOOWHTCYUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-methyl-5-{[2-(1-phenylethyl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-methyl-5-{[2-(1-phenylethyl)-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8510139
• LogD (pH = 7.4): 2.6431863
• Log P: 2.7192326
• 摩尔折射率: 78.1702 cm^3
• 极化性: 29.434631 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.24
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4