{3-[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}(methyl)amine

• ChemBase编号: 611283
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c2oc(c(c2)C)C)c(ncn1CCCNC)c1ccccc1
• Canonical SMILES: CNCCCn1cnc(c1c1oc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-14-12-17(23-15(14)2)19-18(16-8-5-4-6-9-16)21-13-22(19)11-7-10-20-3/h4-6,8-9,12-13,20H,7,10-11H2,1-3H3
• InChIKey: LKNWXDFQCSXCRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(4,5-dimethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]propyl}(methyl)amine
• IUPAC传统名: {3-[5-(4,5-dimethylfuran-2-yl)-4-phenylimidazol-1-yl]propyl}(methyl)amine
• 别名: 3-[5-(4,5-dimethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13839902
• LogD (pH = 7.4): 0.35661504
• Log P: 3.1475396
• 摩尔折射率: 93.859 cm^3
• 极化性: 38.357346 Å^3
• 极化表面积: 42.99 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.62
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 6