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

• ChemBase编号: 387421
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(cncc1)c1ccc(CN(CC(N2CCOCC2)C)C)cc1
• Canonical SMILES: CN(CC(N1CCOCC1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H26N4O/c1-16(21-9-11-23-12-10-21)13-20(2)14-17-3-5-18(6-4-17)22-8-7-19-15-22/h3-8,15-16H,9-14H2,1-2H3
• InChIKey: GEALUZVGLDKENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8940686
• LogD (pH = 7.4): 0.0060405503
• Log P: 1.8945261
• 摩尔折射率: 104.0615 cm^3
• 极化性: 37.023438 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.83
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6