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

• ChemBase ID: 315928
• Molecular Formular: C25H24ClN3O2S
• Molecular Mass: 465.99496
• Monoisotopic Mass: 465.1277757
• SMILES: N1(C(=O)/C=C/c2c(Cl)cccc2)Cc2c(c(CNC(=O)Cc3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O2S/c1-17-22(15-28-24(30)13-20-6-4-12-32-20)21-10-11-29(16-19(21)14-27-17)25(31)9-8-18-5-2-3-7-23(18)26/h2-9,12,14H,10-11,13,15-16H2,1H3,(H,28,30)/b9-8+
• InChIKey: FSNCSODIFBJQOY-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5796216
• LogD (pH = 7.4): 3.747763
• Log P: 3.750436
• Molar Refractivity: 129.3661 cm^3
• Polarizability: 48.991764 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -6.96
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6