({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 826720
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1cn(cc1)CCOc1ccc(CN(C(c2ccncc2)C)C)cc1
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H24N4O/c1-17(19-7-9-21-10-8-19)23(2)15-18-3-5-20(6-4-18)25-14-13-24-12-11-22-16-24/h3-12,16-17H,13-15H2,1-2H3
• InChIKey: WCQXLJHLHMEEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: ({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)(methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7493216
• LogD (pH = 7.4): 1.4791446
• Log P: 2.5872738
• 摩尔折射率: 99.8789 cm^3
• 极化性: 38.608055 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8