{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})amine

• ChemBase编号: 424920
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1(c(c(cn1)C(NCc1nc(oc1C)c1sccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1nc(oc1C)c1cccs1)C
• InChI: InChI=1S/C22H24N4O2S/c1-14(23-13-20-16(3)28-22(25-20)21-6-5-11-29-21)19-12-24-26(15(19)2)17-7-9-18(27-4)10-8-17/h5-12,14,23H,13H2,1-4H3
• InChIKey: KPOBBBZATAAVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.027383
• LogD (pH = 7.4): 3.5685067
• Log P: 3.8251941
• 摩尔折射率: 125.6404 cm^3
• 极化性: 45.015263 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.62
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 6