N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase ID: 353100
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3ccc(cc3)OC)CC2)cnc1C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C21H25N3O4S/c1-15-20(13-23-29(3,26)27)19-10-11-24(14-17(19)12-22-15)21(25)9-6-16-4-7-18(28-2)8-5-16/h4-9,12,23H,10-11,13-14H2,1-3H3/b9-6+
• InChIKey: OMFAFUIRVWBUMX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• Synonyms: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.620018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5672464
• LogD (pH = 7.4): 0.73365456
• Log P: 0.73653775
• Molar Refractivity: 113.0137 cm^3
• Polarizability: 43.664 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -4.39
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4