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

• ChemBase编号: 492335
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(ncc1)C1COCC1)Cc1noc(c1)C1CC1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C14H17N3O2/c1-2-10(1)13-7-12(16-19-13)8-17-5-4-15-14(17)11-3-6-18-9-11/h4-5,7,10-11H,1-3,6,8-9H2
• InChIKey: GXIUQHDPFUOBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 5-cyclopropyl-3-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 5-cyclopropyl-3-{[2-(tetrahydrofuran-3-yl)-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): 0.250407
• LogD (pH = 7.4): 1.0474517
• Log P: 1.1276822
• 摩尔折射率: 70.2214 cm^3
• 极化性: 26.480505 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: 0.33
• LOG S: -1.37
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4