methyl[2-(morpholin-4-yl)propyl][(2-phenyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 624833
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c([nH]cc1CN(CC(N1CCOCC1)C)C)c1ccccc1
• Canonical SMILES: CC(N1CCOCC1)CN(Cc1nc([nH]c1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4O/c1-15(22-8-10-23-11-9-22)13-21(2)14-17-12-19-18(20-17)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,19,20)
• InChIKey: OKMYINXIVMHQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(morpholin-4-yl)propyl][(2-phenyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: methyl[2-(morpholin-4-yl)propyl][(2-phenyl-1H-imidazol-4-yl)methyl]amine
• 别名: N-methyl-2-(4-morpholinyl)-N-[(2-phenyl-1H-imidazol-4-yl)methyl]-1-propanamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.195411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42623085
• LogD (pH = 7.4): 1.3930455
• Log P: 2.1191337
• 摩尔折射率: 103.6473 cm^3
• 极化性: 37.01771 Å^3
• 极化表面积: 44.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.21
• 极化表面积: 44.39 Å^2