{[3-(3-fluorophenyl)oxolan-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 747500
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: C1(c2cc(F)ccc2)(CN(Cc2ncc[nH]2)C)COCC1
• Canonical SMILES: CN(CC1(COCC1)c1cccc(c1)F)Cc1ncc[nH]1
• InChI: InChI=1S/C16H20FN3O/c1-20(10-15-18-6-7-19-15)11-16(5-8-21-12-16)13-3-2-4-14(17)9-13/h2-4,6-7,9H,5,8,10-12H2,1H3,(H,18,19)
• InChIKey: QMZYWTRXNBHUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-(3-fluorophenyl)tetrahydrofuran-3-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09067674
• LogD (pH = 7.4): 1.3597373
• Log P: 1.6569715
• 摩尔折射率: 80.1305 cm^3
• 极化性: 30.693308 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 1.52
• LOG S: -1.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5