4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]morpholine

• ChemBase编号: 505113
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCOCC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C15H19N3O/c1-12-14(11-18-7-9-19-10-8-18)17-15(16-12)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,17)
• InChIKey: GNNZQFFJDDAQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]morpholine
• 别名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 12.5201645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93748575
• LogD (pH = 7.4): 1.84627
• Log P: 1.8834755
• 摩尔折射率: 86.3591 cm^3
• 极化性: 29.877651 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: 2.04
• LOG S: -2.07
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3