{2-[2-(furan-2-yl)-1H-imidazol-1-yl]-1-(3-methylphenyl)ethyl}dimethylamine

• ChemBase编号: 755923
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1(c(ncc1)c1occc1)CC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)Cn1ccnc1c1ccco1)C
• InChI: InChI=1S/C18H21N3O/c1-14-6-4-7-15(12-14)16(20(2)3)13-21-10-9-19-18(21)17-8-5-11-22-17/h4-12,16H,13H2,1-3H3
• InChIKey: GPTXVQCOTNBIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(furan-2-yl)-1H-imidazol-1-yl]-1-(3-methylphenyl)ethyl}dimethylamine
• IUPAC传统名: {2-[2-(furan-2-yl)imidazol-1-yl]-1-(3-methylphenyl)ethyl}dimethylamine
• 别名: 2-[2-(2-furyl)-1H-imidazol-1-yl]-N,N-dimethyl-1-(3-methylphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22121496
• LogD (pH = 7.4): 1.8898156
• Log P: 3.479775
• 摩尔折射率: 98.7451 cm^3
• 极化性: 34.476517 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.83
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5