2-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 488937
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C17H16FN3O3/c1-3-14-20-9(2)15(24-14)17(23)19-8-11-6-10-4-5-12(18)7-13(10)21-16(11)22/h4-7H,3,8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: MFFYGAITAHHQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2376254
• LogD (pH = 7.4): 1.2376251
• Log P: 1.2376261
• 摩尔折射率: 87.6452 cm^3
• 极化性: 31.544703 Å^3
• 极化表面积: 84.23 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: 0.94
• LOG S: -2.4
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4