N'1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 779250
• Molecular Formular: C17H15F2N3O3
• Molecular Mass: 347.3161064
• Monoisotopic Mass: 347.1081478
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N3O3/c18-12-4-3-11(8-13(12)19)25-14-10(2-1-7-21-14)9-22-16(24)17(5-6-17)15(20)23/h1-4,7-8H,5-6,9H2,(H2,20,23)(H,22,24)
• InChIKey: WJKYVTMIIYOIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8008325
• LogD (pH = 7.4): 1.8008963
• Log P: 1.8008975
• Molar Refractivity: 84.245 cm^3
• Polarizability: 31.98531 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -3.31
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 6