4-{[4-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)furan-2-yl]methyl}morpholine

• ChemBase编号: 452768
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(nc(n1)C)c1ccccc1)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1nn(c(n1)c1coc(c1)CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-14-19-18(22(20-14)16-5-3-2-4-6-16)15-11-17(24-13-15)12-21-7-9-23-10-8-21/h2-6,11,13H,7-10,12H2,1H3
• InChIKey: MPKJTDPTHGUZQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.651591
• LogD (pH = 7.4): 2.5436125
• Log P: 2.5830603
• 摩尔折射率: 103.3279 cm^3
• 极化性: 36.12138 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.11
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4