1-(dimethyl-1,3-thiazol-2-yl)-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 455761
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: n1(c(c2c(nc(o2)CC)C)nc(n1)C1CCOCC1)c1nc(c(s1)C)C
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1c1sc(c(n1)C)C)C1CCOCC1)C
• InChI: InChI=1S/C18H23N5O2S/c1-5-14-19-11(3)15(25-14)17-21-16(13-6-8-24-9-7-13)22-23(17)18-20-10(2)12(4)26-18/h13H,5-9H2,1-4H3
• InChIKey: MDFKLQMYGGYKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazol-2-yl)-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(dimethyl-1,3-thiazol-2-yl)-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.271771
• LogD (pH = 7.4): 3.2719195
• Log P: 3.2719214
• 摩尔折射率: 110.646 cm^3
• 极化性: 37.938457 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4