4-{[3-(2-methyl-1H-imidazol-4-yl)phenyl]methyl}morpholine

• ChemBase编号: 322520
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c(c[nH]c1C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H19N3O/c1-12-16-10-15(17-12)14-4-2-3-13(9-14)11-18-5-7-19-8-6-18/h2-4,9-10H,5-8,11H2,1H3,(H,16,17)
• InChIKey: BJYFFOHWRRAYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methyl-1H-imidazol-4-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2-methyl-1H-imidazol-4-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(2-methyl-1H-imidazol-4-yl)benzyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.223236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61131424
• LogD (pH = 7.4): 1.5244236
• Log P: 1.7338126
• 摩尔折射率: 75.8349 cm^3
• 极化性: 30.58109 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.85
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3