4-(difluoromethoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase ID: 314627
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)NCc1c(C)ncc2c1CCNC2)F
• InChI: InChI=1S/C18H19F2N3O2/c1-11-16(15-6-7-21-8-13(15)9-22-11)10-23-17(24)12-2-4-14(5-3-12)25-18(19)20/h2-5,9,18,21H,6-8,10H2,1H3,(H,23,24)
• InChIKey: USSWFMKWIBECTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-(difluoromethoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• Synonyms: 4-(difluoromethoxy)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.861091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9757859
• LogD (pH = 7.4): 0.5564567
• Log P: 2.0530574
• Molar Refractivity: 90.11 cm^3
• Polarizability: 33.687595 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -1.67
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5