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

• ChemBase编号: 860202
• 分子式: C20H18FN3O3S
• 平均质量: 399.4386232
• 单一同位素质量: 399.10529067
• SMILES: c1([nH]c2c(c1C)cc(CNS(=O)(=O)c1c(onc1)C)cc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C20H18FN3O3S/c1-12-16-9-14(10-23-28(25,26)19-11-22-27-13(19)2)7-8-18(16)24-20(12)15-5-3-4-6-17(15)21/h3-9,11,23-24H,10H2,1-2H3
• InChIKey: QRWGEZCYWZDUBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.402371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4131627
• LogD (pH = 7.4): 3.3773646
• Log P: 3.4136443
• 摩尔折射率: 105.6747 cm^3
• 极化性: 42.3439 Å^3
• 极化表面积: 87.99 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: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.41
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4