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

• ChemBase编号: 665909
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(CCn1nccc1)CC)C
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(s1)C)CCn1cccn1
• InChI: InChI=1S/C17H22N4OS/c1-4-20(10-11-21-9-5-8-18-21)12-15-14(3)22-17(19-15)16-7-6-13(2)23-16/h5-9H,4,10-12H2,1-3H3
• InChIKey: CJMIOCOOKSJJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2596775
• LogD (pH = 7.4): 2.861776
• Log P: 3.171735
• 摩尔折射率: 114.7264 cm^3
• 极化性: 35.8361 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.62
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6