[(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl})methylamine

• ChemBase编号: 314630
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c(onc1C)C)CN(Cc1sc(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H21N3O2S/c1-12-17(13(2)23-20-12)11-21(3)10-16-9-19-18(24-16)14-6-5-7-15(8-14)22-4/h5-9H,10-11H2,1-4H3
• InChIKey: LLSVRTYCARIPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl})methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2282194
• LogD (pH = 7.4): 2.7541835
• Log P: 2.9929237
• 摩尔折射率: 106.9538 cm^3
• 极化性: 37.045883 Å^3
• 极化表面积: 51.39 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: 3.82
• LOG S: -3.96
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6