[(dimethyl-1,2-oxazol-4-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 483033
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: c1(c(onc1C)C)CNC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NCc1c(C)noc1C
• InChI: InChI=1S/C11H17N5O/c1-8(5-16-7-12-6-14-16)13-4-11-9(2)15-17-10(11)3/h6-8,13H,4-5H2,1-3H3
• InChIKey: GSBFSLGIMZFVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3780766
• LogD (pH = 7.4): -0.6464722
• Log P: 0.18670785
• 摩尔折射率: 77.0745 cm^3
• 极化性: 24.19673 Å^3
• 极化表面积: 68.77 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: 1
• Log P: -0.08
• LOG S: -1.15
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5