N-[(5-ethylpyridin-2-yl)methyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase编号: 754869
• 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)N(Cc2ncc(cc2)CC)C)c(F)cccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C19H22FN3O2/c1-3-14-8-9-15(22-12-14)13-23(2)18(24)10-11-21-19(25)16-6-4-5-7-17(16)20/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: RMVZZDPULAAZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-[(2-fluorophenyl)formamido]-N-methylpropanamide
• 别名: N-{3-[[(5-ethylpyridin-2-yl)methyl](methyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0430653
• LogD (pH = 7.4): 2.0912783
• Log P: 2.0919323
• 摩尔折射率: 94.2248 cm^3
• 极化性: 35.553303 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.85
• LOG S: -1.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7