(2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase ID: 765357
• Molecular Formular: C28H25N5O2
• Molecular Mass: 463.5304
• Monoisotopic Mass: 463.20082507
• SMILES: N1(C(=O)c2cc3nccnc3cc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)nccn2)/C=C/c1ccccc1
• InChI: InChI=1S/C28H25N5O2/c1-19-24(17-32-27(34)10-7-20-5-3-2-4-6-20)23-11-14-33(18-22(23)16-31-19)28(35)21-8-9-25-26(15-21)30-13-12-29-25/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,32,34)/b10-7+
• InChIKey: PNTNGFBPRUTFDN-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-methyl-7-(quinoxaline-6-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• Synonyms: (2E)-N-{[3-methyl-7-(6-quinoxalinylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4083638
• LogD (pH = 7.4): 2.576504
• Log P: 2.5791771
• Molar Refractivity: 135.0124 cm^3
• Polarizability: 52.14874 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -6.74
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5