methyl 3-[6-methyl-5-({[2-(methylsulfanyl)phenyl]formamido}methyl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]benzoate

• ChemBase ID: 509804
• Molecular Formular: C27H27N3O4S
• Molecular Mass: 489.58598
• Monoisotopic Mass: 489.17222736
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C27H27N3O4S/c1-17-23(15-29-25(31)22-9-4-5-10-24(22)35-3)21-11-12-30(16-20(21)14-28-17)26(32)18-7-6-8-19(13-18)27(33)34-2/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,29,31)
• InChIKey: QDEAJWAFMFMGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[6-methyl-5-({[2-(methylsulfanyl)phenyl]formamido}methyl)-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl]benzoate
• IUPAC Traditional name: methyl 3-[6-methyl-5-({[2-(methylsulfanyl)phenyl]formamido}methyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzoate
• Synonyms: methyl 3-{[6-methyl-5-({[2-(methylthio)benzoyl]amino}methyl)-3,4-dihydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.208986
• LogD (pH = 7.4): 3.3771083
• Log P: 3.3797812
• Molar Refractivity: 138.6585 cm^3
• Polarizability: 51.989014 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -6.92
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5