N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 739979
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: c1(c(CNC(=O)C2N(CC=C)CCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: C=CCN1CCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c1-2-12-24-13-6-9-17(24)19(25)23-14-15-7-5-11-22-20(15)26-18-10-4-3-8-16(18)21/h2-5,7-8,10-11,17H,1,6,9,12-14H2,(H,23,25)
• InChIKey: BLPBTBAJNDECCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: 1-allyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3765826
• LogD (pH = 7.4): 2.9228442
• Log P: 3.178137
• Molar Refractivity: 98.467 cm^3
• Polarizability: 37.75184 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.39
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7