(2E)-N-{[3-methyl-7-(naphthalene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 319534
• Molecular Formular: C28H25N3O2S
• Molecular Mass: 467.582
• Monoisotopic Mass: 467.16674806
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc2c1cccc2)/C=C/c1cccs1
• InChI: InChI=1S/C28H25N3O2S/c1-19-26(17-30-27(32)12-11-22-8-5-15-34-22)24-13-14-31(18-21(24)16-29-19)28(33)25-10-4-7-20-6-2-3-9-23(20)25/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,32)/b12-11+
• InChIKey: UFWCCSOVDOCFLK-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[3-methyl-7-(naphthalene-1-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[3-methyl-7-(naphthalene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[3-methyl-7-(1-naphthoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9849067
• LogD (pH = 7.4): 4.15303
• Log P: 4.1557026
• Molar Refractivity: 136.9601 cm^3
• Polarizability: 52.57676 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -7.66
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5