3-(2-chlorophenyl)-1-methyl-6-(thiophene-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 505302
• Molecular Formular: C20H17ClN2O2S
• Molecular Mass: 384.87918
• Monoisotopic Mass: 384.06992647
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)c1cscc1)CC2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1ccccc1Cl)c1ccsc1
• InChI: InChI=1S/C20H17ClN2O2S/c1-22-18-6-8-23(19(24)13-7-9-26-12-13)11-14(18)10-16(20(22)25)15-4-2-3-5-17(15)21/h2-5,7,9-10,12H,6,8,11H2,1H3
• InChIKey: AEYXZOMCOBQTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-methyl-6-(thiophene-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-methyl-6-(thiophene-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chlorophenyl)-1-methyl-6-(3-thienylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7792172
• LogD (pH = 7.4): 2.7792175
• Log P: 2.7792175
• Molar Refractivity: 105.9968 cm^3
• Polarizability: 39.222336 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -5.02
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2