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

• ChemBase编号: 337858
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)Cn1cnc(c1C1COCC1)c1ccccc1)C
• InChI: InChI=1S/C19H21N3OS/c1-13-17(24-14(2)21-13)10-22-12-20-18(15-6-4-3-5-7-15)19(22)16-8-9-23-11-16/h3-7,12,16H,8-11H2,1-2H3
• InChIKey: KJENXDKCURTRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2,4-dimethyl-5-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}-1,3-thiazole
• 别名: 2,4-dimethyl-5-{[4-phenyl-5-(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): 2.2969198
• LogD (pH = 7.4): 2.7317195
• Log P: 2.743196
• 摩尔折射率: 96.3058 cm^3
• 极化性: 37.98627 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: 2.79
• LOG S: -4.05
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4