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

• ChemBase编号: 658804
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(c(nnc1)CN1CCOCC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CN1CCOCC1)OC
• InChI: InChI=1S/C15H20N4O3/c1-20-12-3-4-14(21-2)13(9-12)19-11-16-17-15(19)10-18-5-7-22-8-6-18/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: SSOWHSNJCUHKDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20684284
• LogD (pH = 7.4): 0.25601456
• Log P: 0.25667888
• 摩尔折射率: 94.0932 cm^3
• 极化性: 32.27822 Å^3
• 极化表面积: 61.64 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.6
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5