N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 390065
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1c(onc1)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnoc1C)F
• InChI: InChI=1S/C17H18FN3O2/c1-4-15-9(2)13-6-12(18)5-11(16(13)21-15)7-19-17(22)14-8-20-23-10(14)3/h5-6,8,21H,4,7H2,1-3H3,(H,19,22)
• InChIKey: RQNKQCKYHJYKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.159097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8131106
• LogD (pH = 7.4): 2.8131104
• Log P: 2.813111
• 摩尔折射率: 87.2552 cm^3
• 极化性: 32.58373 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.05
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4