[(dimethyl-1,2-oxazol-4-yl)methyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 819147
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(c(onc1C)C)CN(Cc1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C12H19N5O/c1-5-17-12(13-8-14-17)7-16(4)6-11-9(2)15-18-10(11)3/h8H,5-7H2,1-4H3
• InChIKey: ZRWGVQQVIHSVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[(1-ethyl-1H-1,2,4-triazol-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): 0.19930221
• LogD (pH = 7.4): 0.5003329
• Log P: 0.5059074
• 摩尔折射率: 82.5496 cm^3
• 极化性: 26.028214 Å^3
• 极化表面积: 59.98 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: 0.77
• LOG S: -0.67
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5