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

• ChemBase编号: 673784
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: n1c(c2sc(cc2)C)oc(c1Cn1c(ncc1)CCC)C
• Canonical SMILES: CCCc1nccn1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C16H19N3OS/c1-4-5-15-17-8-9-19(15)10-13-12(3)20-16(18-13)14-7-6-11(2)21-14/h6-9H,4-5,10H2,1-3H3
• InChIKey: JHDXJSPURABUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(5-methylthiophen-2-yl)-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(5-methylthiophen-2-yl)-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 5-methyl-2-(5-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): 2.7601986
• LogD (pH = 7.4): 3.5679717
• Log P: 3.741798
• 摩尔折射率: 94.5754 cm^3
• 极化性: 32.399147 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