N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 453644
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1noc(c1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C21H18FN3O2/c1-12-9-19(25-27-12)21(26)23-11-14-3-8-18-17(10-14)13(2)20(24-18)15-4-6-16(22)7-5-15/h3-10,24H,11H2,1-2H3,(H,23,26)
• InChIKey: IQPUXISBHJIWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.392375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.044104
• LogD (pH = 7.4): 4.0441003
• Log P: 4.044104
• 摩尔折射率: 102.2232 cm^3
• 极化性: 39.89476 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: 3.49
• LOG S: -4.82
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4