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

• ChemBase编号: 355971
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H14ClN3O3/c1-10-14(9-20-7-6-13(19-20)16(21)22-2)18-15(23-10)11-4-3-5-12(17)8-11/h3-8H,9H2,1-2H3
• InChIKey: GWCAWRCNPHUXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{[2-(3-chlorophenyl)-5-methyl-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): 3.1666415
• LogD (pH = 7.4): 3.1666458
• Log P: 3.1666458
• 摩尔折射率: 106.4706 cm^3
• 极化性: 32.860554 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: 2.96
• LOG S: -4.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5