2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

• ChemBase编号: 496739
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1c(onc1C)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H22FN3O2/c1-13-18-10-16(12-25-22(28)11-19-14(2)27-29-15(19)3)8-9-21(18)26-23(13)17-6-4-5-7-20(17)24/h4-10,26H,11-12H2,1-3H3,(H,25,28)
• InChIKey: PTEIWTLVFZVKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.64775
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.769742
• LogD (pH = 7.4): 3.7697887
• Log P: 3.7697895
• 摩尔折射率: 111.2381 cm^3
• 极化性: 43.71636 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.94
• LOG S: -5.41
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5