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

• ChemBase ID: 863461
• Molecular Formular: C18H18F2N2O3
• Molecular Mass: 348.3439264
• Monoisotopic Mass: 348.12854889
• SMILES: C1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O3/c1-24-11-18(6-7-18)17(23)22-10-12-3-2-8-21-16(12)25-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: BVIZDRBFPATANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropane-1-carboxamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1-(methoxymethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7784379
• LogD (pH = 7.4): 2.7785017
• Log P: 2.778503
• Molar Refractivity: 87.2315 cm^3
• Polarizability: 33.248165 Å^3
• Polar Surface Area: 60.45 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: 1.31
• LOG S: -2.86
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7