3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 646602
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: c1(C(=O)NCCC(=O)N(Cc2ncccc2)CC=C)c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCNC(=O)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C19H20FN3O2/c1-2-13-23(14-15-7-5-6-11-21-15)18(24)10-12-22-19(25)16-8-3-4-9-17(16)20/h2-9,11H,1,10,12-14H2,(H,22,25)
• InChIKey: XNIBTQGMSTVPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• Synonyms: N-{3-[allyl(pyridin-2-ylmethyl)amino]-3-oxopropyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8475193
• LogD (pH = 7.4): 1.8649642
• Log P: 1.865192
• Molar Refractivity: 93.7453 cm^3
• Polarizability: 35.383312 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -1.75
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8