N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 764679
• Molecular Formular: C26H28ClN3O3
• Molecular Mass: 465.97182
• Monoisotopic Mass: 465.18191945
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(CN(C/C(=C/c3ccccc3)/Cl)CC2)cnc1C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C26H28ClN3O3/c1-18-24(14-29-26(31)25-9-8-22(33-25)17-32-2)23-10-11-30(15-20(23)13-28-18)16-21(27)12-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14-17H2,1-2H3,(H,29,31)/b21-12-
• InChIKey: ZKFLPWVVJBZNLZ-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-({7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-({7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2358881
• LogD (pH = 7.4): 2.83921
• Log P: 3.0941947
• Molar Refractivity: 132.4155 cm^3
• Polarizability: 49.72186 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.77
• LOG S: -5.56
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7