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

• ChemBase ID: 446206
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C26H27N3O4/c1-18-23(15-28-25(30)11-8-19-6-4-3-5-7-19)22-12-13-29(16-20(22)14-27-18)26(31)24-10-9-21(33-24)17-32-2/h3-11,14H,12-13,15-17H2,1-2H3,(H,28,30)/b11-8+
• InChIKey: KSXPZXXQCRFTOV-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9385755
• LogD (pH = 7.4): 2.1066964
• Log P: 2.109369
• Molar Refractivity: 127.4555 cm^3
• Polarizability: 47.654255 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -6.31
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6