2-methoxy-4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 727371
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OC)Cc1nc(cs1)C
• Canonical SMILES: COc1cc(ccc1O)c1n(cnc1c1ccccc1)Cc1scc(n1)C
• InChI: InChI=1S/C21H19N3O2S/c1-14-12-27-19(23-14)11-24-13-22-20(15-6-4-3-5-7-15)21(24)16-8-9-17(25)18(10-16)26-2/h3-10,12-13,25H,11H2,1-2H3
• InChIKey: VKDKLCUIHNSBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 2-methoxy-4-{3-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-phenylimidazol-4-yl}phenol
• 别名: 2-methoxy-4-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.812045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5757418
• LogD (pH = 7.4): 3.7995949
• Log P: 3.80532
• 摩尔折射率: 105.871 cm^3
• 极化性: 43.060524 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.98
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5