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

• ChemBase编号: 839940
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)Cn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H21N3OS/c1-11-10-20-13(17-11)9-18-6-5-16-14(18)12-4-7-19-15(2,3)8-12/h5-6,10,12H,4,7-9H2,1-3H3
• InChIKey: NNHNMMOJELJDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}-4-methyl-1,3-thiazole
• IUPAC传统名: 2-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}-4-methyl-1,3-thiazole
• 别名: 2-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}-4-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): 0.9699304
• LogD (pH = 7.4): 1.7884488
• Log P: 1.9074765
• 摩尔折射率: 79.8974 cm^3
• 极化性: 30.815956 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.5
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3