{3-[2-methoxy-6-(4-phenyl-1H-imidazol-5-yl)phenoxy]propyl}dimethylamine

• ChemBase编号: 590137
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(c(OC)ccc1)OCCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCCN(C)C)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-24(2)13-8-14-26-21-17(11-7-12-18(21)25-3)20-19(22-15-23-20)16-9-5-4-6-10-16/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,22,23)
• InChIKey: LAUNHUJMTWRJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-methoxy-6-(4-phenyl-1H-imidazol-5-yl)phenoxy]propyl}dimethylamine
• IUPAC传统名: {3-[2-methoxy-6-(5-phenyl-3H-imidazol-4-yl)phenoxy]propyl}dimethylamine
• 别名: 3-[2-methoxy-6-(4-phenyl-1H-imidazol-5-yl)phenoxy]-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 12.359057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29806128
• LogD (pH = 7.4): 1.3618379
• Log P: 3.2183397
• 摩尔折射率: 104.6016 cm^3
• 极化性: 43.07132 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 4.04
• LOG S: -4.21
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8