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

• ChemBase编号: 848014
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1cc2c(c([nH]c2cc1)c1ccc(cc1)F)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O3/c1-12-17-9-14(10-24-22(28)21-18(11-27)13(2)29-26-21)3-8-19(17)25-20(12)15-4-6-16(23)7-5-15/h3-9,25,27H,10-11H2,1-2H3,(H,24,28)
• InChIKey: VVHZBRKHNNLQQV-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}-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243063
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2767544
• LogD (pH = 7.4): 3.276749
• Log P: 3.2767544
• 摩尔折射率: 109.0391 cm^3
• 极化性: 42.348747 Å^3
• 极化表面积: 91.15 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: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5