N-{[7-(2-chloro-6-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 359817
• Molecular Formular: C25H21ClFN3O4
• Molecular Mass: 481.9033432
• Monoisotopic Mass: 481.12046207
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1)c1c(F)cccc1Cl
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H21ClFN3O4/c1-14-18(11-29-24(31)15-5-6-21-22(9-15)34-13-33-21)17-7-8-30(12-16(17)10-28-14)25(32)23-19(26)3-2-4-20(23)27/h2-6,9-10H,7-8,11-13H2,1H3,(H,29,31)
• InChIKey: PVKFFKZURDCSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2-chloro-6-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[7-(2-chloro-6-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[7-(2-chloro-6-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.52445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.947272
• LogD (pH = 7.4): 3.1153944
• Log P: 3.1180673
• Molar Refractivity: 124.6624 cm^3
• Polarizability: 46.79187 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.46
• LOG S: -5.87
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4