2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

• ChemBase编号: 326677
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Fc1ccc2c(c1)c(CC(=O)N(Cc1cocn1)Cc1cocn1)c([nH]2)C
• InChI: InChI=1S/C19H17FN4O3/c1-12-16(17-4-13(20)2-3-18(17)23-12)5-19(25)24(6-14-8-26-10-21-14)7-15-9-27-11-22-15/h2-4,8-11,23H,5-7H2,1H3
• InChIKey: MZJOIOINHJMKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide
• 别名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.332981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1880996
• LogD (pH = 7.4): 1.1881016
• Log P: 1.1881016
• 摩尔折射率: 95.0334 cm^3
• 极化性: 36.708122 Å^3
• 极化表面积: 88.16 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6