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

• ChemBase编号: 481382
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(n[nH]c(c1)CN(Cc1onc(c1)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C15H18N4O2/c1-10-6-13(21-18-10)9-19(3)8-12-7-14(17-16-12)15-5-4-11(2)20-15/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: RHMUEPQPEFHSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.854155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4264192
• LogD (pH = 7.4): 1.5060805
• Log P: 1.5721011
• 摩尔折射率: 80.994 cm^3
• 极化性: 31.108744 Å^3
• 极化表面积: 71.09 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.2
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5