[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 356504
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(nc(sc1C)C)C(N(Cc1oc(nn1)c1ccccc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H20N4OS/c1-11(16-12(2)23-13(3)18-16)21(4)10-15-19-20-17(22-15)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3
• InChIKey: NRWIAFALJREVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2436864
• LogD (pH = 7.4): 2.7826002
• Log P: 2.7964466
• 摩尔折射率: 103.2446 cm^3
• 极化性: 35.49296 Å^3
• 极化表面积: 55.05 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: 2.33
• LOG S: -2.58
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5