methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 426152
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(cc(o1)CN(Cc1oc(c2n[nH]cc2)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-23(12-15-7-8-19(24-15)17-9-10-20-21-17)13-16-11-18(22-25-16)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,20,21)
• InChIKey: BQLHYUOOHHUGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.20728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2106518
• LogD (pH = 7.4): 2.8765876
• Log P: 3.2742453
• 摩尔折射率: 96.017 cm^3
• 极化性: 38.566807 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.87
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6