N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(thiophen-3-yl)propanamide

• ChemBase ID: 612584
• Molecular Formular: C19H16F2N2O2S
• Molecular Mass: 374.4043464
• Monoisotopic Mass: 374.0900552
• SMILES: c1(c(CNC(=O)CCc2cscc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CCc1cscc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N2O2S/c20-16-5-4-15(10-17(16)21)25-19-14(2-1-8-22-19)11-23-18(24)6-3-13-7-9-26-12-13/h1-2,4-5,7-10,12H,3,6,11H2,(H,23,24)
• InChIKey: CBGYNIDVDFBWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(thiophen-3-yl)propanamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(thiophen-3-yl)propanamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(3-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.676436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1396227
• LogD (pH = 7.4): 4.1396866
• Log P: 4.1396875
• Molar Refractivity: 95.2341 cm^3
• Polarizability: 35.978764 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -5.69
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7