ethyl[(5-fluoro-3-methyl-1H-indol-2-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 653557
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1noc(n1)C
• InChI: InChI=1S/C16H19FN4O/c1-4-21(9-16-18-11(3)22-20-16)8-15-10(2)13-7-12(17)5-6-14(13)19-15/h5-7,19H,4,8-9H2,1-3H3
• InChIKey: YWYPMKSTWQZECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-fluoro-3-methyl-1H-indol-2-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ethyl[(5-fluoro-3-methyl-1H-indol-2-yl)methyl][(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.810541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5736277
• LogD (pH = 7.4): 3.1076148
• Log P: 3.121232
• 摩尔折射率: 84.751 cm^3
• 极化性: 32.2985 Å^3
• 极化表面积: 57.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.86
• 极化表面积: 57.95 Å^2