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

• ChemBase编号: 631445
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: n1(c(ncc1)C1COCC1)Cc1sc(nc1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H17N3OS/c1-2-4-13(5-3-1)17-19-10-15(22-17)11-20-8-7-18-16(20)14-6-9-21-12-14/h1-5,7-8,10,14H,6,9,11-12H2
• InChIKey: UYEMPSZVLWTATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-2-phenyl-1,3-thiazole
• IUPAC传统名: 5-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-2-phenyl-1,3-thiazole
• 别名: 2-phenyl-5-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9943179
• LogD (pH = 7.4): 2.7931597
• Log P: 2.8743367
• 摩尔折射率: 97.0526 cm^3
• 极化性: 33.79283 Å^3
• 极化表面积: 39.94 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: 2.44
• LOG S: -3.56
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4