{[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 641777
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(ncc(cn1)CNCC1(c2ccc(cc2)F)COCC1)c1cc(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1(CNCc2cnc(nc2)c2cccc(c2)C)COCC1
• InChI: InChI=1S/C23H24FN3O/c1-17-3-2-4-19(11-17)22-26-13-18(14-27-22)12-25-15-23(9-10-28-16-23)20-5-7-21(24)8-6-20/h2-8,11,13-14,25H,9-10,12,15-16H2,1H3
• InChIKey: YOJZVMWXSVDHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0651352
• LogD (pH = 7.4): 2.5424035
• Log P: 4.22838
• 摩尔折射率: 119.6706 cm^3
• 极化性: 42.28039 Å^3
• 极化表面积: 47.04 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.66
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6