2-methyl-4-{5-[1-(1,2-oxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]thiophen-2-yl}but-3-yn-2-ol

• ChemBase编号: 368914
• 分子式: C22H19N3O2S
• 平均质量: 389.47016
• 单一同位素质量: 389.11979786
• SMILES: c1(n(cnc1c1ccccc1)Cc1oncc1)c1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(s1)c1n(cnc1c1ccccc1)Cc1ccno1)(O)C
• InChI: InChI=1S/C22H19N3O2S/c1-22(2,26)12-10-18-8-9-19(28-18)21-20(16-6-4-3-5-7-16)23-15-25(21)14-17-11-13-24-27-17/h3-9,11,13,15,26H,14H2,1-2H3
• InChIKey: OOLMRUNTPGGFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[1-(1,2-oxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]thiophen-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[3-(1,2-oxazol-5-ylmethyl)-5-phenylimidazol-4-yl]thiophen-2-yl}but-3-yn-2-ol
• 别名: 4-{5-[1-(isoxazol-5-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-thienyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.648396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.90341
• LogD (pH = 7.4): 3.9995975
• Log P: 4.001007
• 摩尔折射率: 107.7983 cm^3
• 极化性: 43.770927 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.38
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6