3-[(2-fluorophenyl)formamido]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 325092
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(C(=O)NCCC(=O)NCc2c(c(c(cn2)C)O)C)c(F)cccc1
• Canonical SMILES: O=C(NCc1ncc(c(c1C)O)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c1-11-9-21-15(12(2)17(11)24)10-22-16(23)7-8-20-18(25)13-5-3-4-6-14(13)19/h3-6,9H,7-8,10H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: RZHRSDCOJBPGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.790986
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6304753
• LogD (pH = 7.4): 1.6333308
• Log P: 1.6335436
• 摩尔折射率: 91.7492 cm^3
• 极化性: 34.287964 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 6