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

• ChemBase编号: 730915
• 分子式: C15H14ClN3O3S
• 平均质量: 351.80796
• 单一同位素质量: 351.04444
• SMILES: c1(nc(c(o1)C)Cn1nc(c(c1)Cl)C(=O)OC)c1c(ccs1)C
• Canonical SMILES: COC(=O)c1nn(cc1Cl)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H14ClN3O3S/c1-8-4-5-23-13(8)14-17-11(9(2)22-14)7-19-6-10(16)12(18-19)15(20)21-3/h4-6H,7H2,1-3H3
• InChIKey: KFSJCMTTWHOFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-chloro-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrazole-3-carboxylate
• 别名: methyl 4-chloro-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): 3.457214
• LogD (pH = 7.4): 3.4572153
• Log P: 3.4572153
• 摩尔折射率: 108.4017 cm^3
• 极化性: 33.40804 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: 2.86
• LOG S: -4.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5