4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine

• ChemBase编号: 313481
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(nnc1)CCCN1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1CCCN1CCOCC1
• InChI: InChI=1S/C16H22N4O/c1-14-4-2-5-15(12-14)20-13-17-18-16(20)6-3-7-19-8-10-21-11-9-19/h2,4-5,12-13H,3,6-11H2,1H3
• InChIKey: FYXKRBVADSXRQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.090438224
• LogD (pH = 7.4): 1.4622633
• Log P: 1.6111168
• 摩尔折射率: 95.6624 cm^3
• 极化性: 32.603252 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.01
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5