[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 420136
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H19FN4O/c1-13-17-9-15(21)3-4-18(17)23-20(13)12-25(2)11-16-10-19(24-26-16)14-5-7-22-8-6-14/h3-10,23H,11-12H2,1-2H3
• InChIKey: HNJWJQUWIBDJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(5-fluoro-3-methyl-1H-indol-2-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.810804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.171252
• LogD (pH = 7.4): 2.8970637
• Log P: 3.4139519
• 摩尔折射率: 99.3617 cm^3
• 极化性: 39.63603 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.45
• LOG S: -2.83
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5