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

• ChemBase编号: 452275
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1noc(c1)COc1ccccc1)C
• InChI: InChI=1S/C21H18FN3O3/c1-25(12-16-10-14-9-15(22)7-8-19(14)23-16)21(26)20-11-18(28-24-20)13-27-17-5-3-2-4-6-17/h2-11,23H,12-13H2,1H3
• InChIKey: APNKVRUTZBXQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.394375
• LogD (pH = 7.4): 3.394375
• Log P: 3.394375
• 摩尔折射率: 102.7461 cm^3
• 极化性: 39.39964 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.34
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6