3-[(2,6-dihydroxyphenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 709620
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: c1(C(=O)NCCC(=O)Nc2c(cc(cc2)F)C)c(O)cccc1O
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H17FN2O4/c1-10-9-11(18)5-6-12(10)20-15(23)7-8-19-17(24)16-13(21)3-2-4-14(16)22/h2-6,9,21-22H,7-8H2,1H3,(H,19,24)(H,20,23)
• InChIKey: KOBVUBGAJRJZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-dihydroxyphenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[(2,6-dihydroxyphenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: N-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-2,6-dihydroxybenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.041822
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.5446165
• LogD (pH = 7.4): 3.4564488
• Log P: 3.545853
• 摩尔折射率: 88.3138 cm^3
• 极化性: 32.204395 Å^3
• 极化表面积: 98.66 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: 4
• Log P: 3.58
• LOG S: -4.1
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5