6-(1-benzofuran-2-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 508337
• Molecular Formular: C30H25N3O4
• Molecular Mass: 491.5372
• Monoisotopic Mass: 491.1845063
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1oc3c(c1)cccc3)C2)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C30H25N3O4/c1-36-24-10-6-8-20(15-24)25-16-22-18-32(30(35)28-17-21-7-2-3-11-27(21)37-28)14-12-26(22)33(29(25)34)19-23-9-4-5-13-31-23/h2-11,13,15-17H,12,14,18-19H2,1H3
• InChIKey: HZCLAYQNBZDZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(1-benzofuran-2-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(1-benzofuran-2-ylcarbonyl)-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8872159
• LogD (pH = 7.4): 2.904235
• Log P: 2.9044566
• Molar Refractivity: 141.2015 cm^3
• Polarizability: 54.263 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -6.2
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4