4-ethyl-2-{[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,3-thiazole

• ChemBase编号: 818388
• 分子式: C19H17N3OS
• 平均质量: 335.42278
• 单一同位素质量: 335.10923318
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)Cc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)Cn1cnc(c1c1ccco1)c1ccccc1
• InChI: InChI=1S/C19H17N3OS/c1-2-15-12-24-17(21-15)11-22-13-20-18(14-7-4-3-5-8-14)19(22)16-9-6-10-23-16/h3-10,12-13H,2,11H2,1H3
• InChIKey: URVBLXQVHIQZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-{[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 4-ethyl-2-{[5-(furan-2-yl)-4-phenylimidazol-1-yl]methyl}-1,3-thiazole
• 别名: 4-ethyl-2-{[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9823248
• LogD (pH = 7.4): 4.026737
• Log P: 4.027339
• 摩尔折射率: 94.4447 cm^3
• 极化性: 38.666573 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.15
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5