{2-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine

• ChemBase编号: 474867
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: c1(n(CC(c2oc(cc2)C)N(C)C)ccn1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)Cn1ccnc1c1cccc(c1F)F
• InChI: InChI=1S/C18H19F2N3O/c1-12-7-8-16(24-12)15(22(2)3)11-23-10-9-21-18(23)13-5-4-6-14(19)17(13)20/h4-10,15H,11H2,1-3H3
• InChIKey: IARVUPQUWTYGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43059564
• LogD (pH = 7.4): 2.4866016
• Log P: 3.4513187
• 摩尔折射率: 99.2864 cm^3
• 极化性: 33.77637 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: 3.07
• LOG S: -3.23
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5