({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[1-(3-methylpyridin-2-yl)ethyl]amine

• ChemBase编号: 788636
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1cn(cc1)CCOc1c(CNC(c2ncccc2C)C)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CNC(c1ncccc1C)C
• InChI: InChI=1S/C21H26N4O2/c1-16-6-5-9-23-20(16)17(2)24-14-18-7-4-8-19(26-3)21(18)27-13-12-25-11-10-22-15-25/h4-11,15,17,24H,12-14H2,1-3H3
• InChIKey: WPMSFDCSPJXSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[1-(3-methylpyridin-2-yl)ethyl]amine
• IUPAC传统名: ({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)[1-(3-methylpyridin-2-yl)ethyl]amine
• 别名: N-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-1-(3-methylpyridin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3882967
• LogD (pH = 7.4): 2.432036
• Log P: 2.7936373
• 摩尔折射率: 105.6415 cm^3
• 极化性: 41.040718 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.66
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9