4-({5-[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 761459
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(c2nc(no2)CN2CCOCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1cc([nH]n1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C15H17N5O3/c1-10-2-3-13(22-10)11-8-12(18-17-11)15-16-14(19-23-15)9-20-4-6-21-7-5-20/h2-3,8H,4-7,9H2,1H3,(H,17,18)
• InChIKey: FGJSQPOTSODIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 8.404511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3485928
• LogD (pH = 7.4): 1.3533342
• Log P: 1.3937072
• 摩尔折射率: 94.7733 cm^3
• 极化性: 32.836544 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.74
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4