{2-[4-(3-fluoro-2-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine

• ChemBase编号: 433504
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(nnn(c1)CC(c1oc(cc1)C)N(C)C)c1c(c(F)ccc1)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)Cn1nnc(c1)c1cccc(c1C)F
• InChI: InChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3
• InChIKey: CDHCAZBGFKVEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(3-fluoro-2-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine
• IUPAC传统名: {2-[4-(3-fluoro-2-methylphenyl)-1,2,3-triazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine
• 别名: 2-[4-(3-fluoro-2-methylphenyl)-1H-1,2,3-triazol-1-yl]-N,N-dimethyl-1-(5-methyl-2-furyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4362143
• LogD (pH = 7.4): 3.179796
• Log P: 3.7721217
• 摩尔折射率: 103.1827 cm^3
• 极化性: 35.660416 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.69
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5