methyl 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 536587
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1)C(=O)OC)c1c(ccs1)C
• Canonical SMILES: COC(=O)c1ccn(n1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H15N3O3S/c1-9-5-7-22-13(9)14-16-12(10(2)21-14)8-18-6-4-11(17-18)15(19)20-3/h4-7H,8H2,1-3H3
• InChIKey: YWUSAUNJEWGTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8531692
• LogD (pH = 7.4): 2.8531706
• Log P: 2.8531706
• 摩尔折射率: 103.5969 cm^3
• 极化性: 31.436045 Å^3
• 极化表面积: 70.15 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.41
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5