5-(3-acetylphenoxymethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 624155
• 分子式: C23H20FN3O4
• 平均质量: 421.4210032
• 单一同位素质量: 421.14378436
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C23H20FN3O4/c1-14(28)15-4-3-5-19(10-15)30-13-20-11-22(26-31-20)23(29)27(2)12-18-9-16-8-17(24)6-7-21(16)25-18/h3-11,25H,12-13H2,1-2H3
• InChIKey: UYERKZOVGHTNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.520627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9520226
• LogD (pH = 7.4): 2.9520226
• Log P: 2.9520226
• 摩尔折射率: 113.1489 cm^3
• 极化性: 43.14969 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.52
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 7