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

• ChemBase编号: 576609
• 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)c1c(nc(o1)CC)C)cc2)c1c(F)cccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)C
• InChI: InChI=1S/C23H22FN3O2/c1-4-20-26-14(3)22(29-20)23(28)25-12-15-9-10-19-17(11-15)13(2)21(27-19)16-7-5-6-8-18(16)24/h5-11,27H,4,12H2,1-3H3,(H,25,28)
• InChIKey: FGEHYQRBOILZDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9110096
• LogD (pH = 7.4): 3.9110103
• Log P: 3.9110103
• 摩尔折射率: 110.2495 cm^3
• 极化性: 43.50862 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: 4.32
• LOG S: -5.74
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5