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

• ChemBase编号: 633302
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(c(ncc1)C1COCC1)Cc1nc(sc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C18H19N3OS/c1-13-3-2-4-14(9-13)18-20-16(12-23-18)10-21-7-6-19-17(21)15-5-8-22-11-15/h2-4,6-7,9,12,15H,5,8,10-11H2,1H3
• InChIKey: KXXDZEGVSQUAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-4-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-(3-methylphenyl)-4-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,3-thiazole
• 别名: 2-(3-methylphenyl)-4-{[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): 2.4592805
• LogD (pH = 7.4): 3.2564948
• Log P: 3.3367906
• 摩尔折射率: 101.7875 cm^3
• 极化性: 35.553368 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: 2.9
• LOG S: -4.05
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4