3-[(2-fluorophenyl)formamido]-N-[1-(4-methylpyridin-2-yl)propyl]propanamide

• ChemBase编号: 353762
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)NCCC(=O)NC(c2nccc(c2)C)CC)c(F)cccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c1-3-16(17-12-13(2)8-10-21-17)23-18(24)9-11-22-19(25)14-6-4-5-7-15(14)20/h4-8,10,12,16H,3,9,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: JXPZITOCJQLPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[1-(4-methylpyridin-2-yl)propyl]propanamide
• 别名: 2-fluoro-N-(3-{[1-(4-methylpyridin-2-yl)propyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.6932955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.437807
• LogD (pH = 7.4): 2.513903
• Log P: 2.514974
• 摩尔折射率: 93.745 cm^3
• 极化性: 35.55223 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.07
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7