4-[1-methyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase编号: 544185
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(n(nc1c1oc(cc1)C)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)N1CCOCC1)C
• InChI: InChI=1S/C12H16N4O2/c1-9-3-4-10(18-9)11-13-12(15(2)14-11)16-5-7-17-8-6-16/h3-4H,5-8H2,1-2H3
• InChIKey: APTZXSBVXKCNIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8382307
• LogD (pH = 7.4): 1.8382474
• Log P: 1.8382475
• 摩尔折射率: 90.0636 cm^3
• 极化性: 25.427296 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.09
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 2