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

• ChemBase编号: 631973
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(c(o1)C)CN(Cc1onc(c1)CC)C)c1c(ccs1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C17H21N3O2S/c1-5-13-8-14(22-19-13)9-20(4)10-15-12(3)21-17(18-15)16-11(2)6-7-23-16/h6-8H,5,9-10H2,1-4H3
• InChIKey: SXXXGCWFYPYSSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.411972
• LogD (pH = 7.4): 3.2590067
• Log P: 3.2938325
• 摩尔折射率: 102.1208 cm^3
• 极化性: 35.013824 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.49
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6