5-methyl-2-(3-methylthiophen-2-yl)-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 533526
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CCC)c1c(ccs1)C
• Canonical SMILES: CCCc1nccn1Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C16H19N3OS/c1-4-5-14-17-7-8-19(14)10-13-12(3)20-16(18-13)15-11(2)6-9-21-15/h6-9H,4-5,10H2,1-3H3
• InChIKey: XINVKGJMERIJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-methylthiophen-2-yl)-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(3-methylthiophen-2-yl)-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 5-methyl-2-(3-methyl-2-thienyl)-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6277592
• LogD (pH = 7.4): 3.4355323
• Log P: 3.6093585
• 摩尔折射率: 94.5603 cm^3
• 极化性: 32.395145 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.28
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 5