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

• ChemBase ID: 750089
• Molecular Formular: C26H25N3O4S
• Molecular Mass: 475.5594
• Monoisotopic Mass: 475.1565773
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25N3O4S/c1-17-22(14-28-25(30)7-5-20-3-2-10-34-20)21-8-9-29(15-19(21)13-27-17)26(31)12-18-4-6-23-24(11-18)33-16-32-23/h2-7,10-11,13H,8-9,12,14-16H2,1H3,(H,28,30)/b7-5+
• InChIKey: CDWIVYJNGOPDPT-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.598805
• LogD (pH = 7.4): 2.7669516
• Log P: 2.769625
• Molar Refractivity: 130.3282 cm^3
• Polarizability: 49.599785 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -5.9
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6