methyl(1,2-oxazol-3-ylmethyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 862361
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(ncc(c1)CN(Cc1nocc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nocc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N4O/c1-18(12-14-7-8-20-17-14)10-13-9-16-19(11-13)15-5-3-2-4-6-15/h2-9,11H,10,12H2,1H3
• InChIKey: FGDPMRXCVUOURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: (isoxazol-3-ylmethyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5160671
• LogD (pH = 7.4): 2.1521142
• Log P: 2.1709516
• 摩尔折射率: 78.4948 cm^3
• 极化性: 30.027908 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.52
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5