5-methyl-3-{[2-(6-methylhept-5-en-2-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 426146
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1(c(ncc1)C(CCC=C(C)C)C)Cc1noc(c1)C
• Canonical SMILES: CC(=CCCC(c1nccn1Cc1noc(c1)C)C)C
• InChI: InChI=1S/C16H23N3O/c1-12(2)6-5-7-13(3)16-17-8-9-19(16)11-15-10-14(4)20-18-15/h6,8-10,13H,5,7,11H2,1-4H3
• InChIKey: IJFKMGGXHSWZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[2-(6-methylhept-5-en-2-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-methyl-3-{[2-(6-methylhept-5-en-2-yl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-{[2-(1,5-dimethylhex-4-en-1-yl)-1H-imidazol-1-yl]methyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5203817
• LogD (pH = 7.4): 3.3381495
• Log P: 3.4748046
• 摩尔折射率: 82.0363 cm^3
• 极化性: 30.651695 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.87
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 6