(2E)-N-({3-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase ID: 791932
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C30H30N4O3/c1-21-27(19-32-28(35)14-9-22-6-3-2-4-7-22)26-15-17-33(20-24(26)18-31-21)30(37)23-10-12-25(13-11-23)34-16-5-8-29(34)36/h2-4,6-7,9-14,18H,5,8,15-17,19-20H2,1H3,(H,32,35)/b14-9+
• InChIKey: BEJJEKPLYAZEME-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({3-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-({3-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide
• Synonyms: (2E)-N-({3-methyl-7-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.411328
• LogD (pH = 7.4): 2.579451
• Log P: 2.582124
• Molar Refractivity: 144.4942 cm^3
• Polarizability: 54.238052 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -7.18
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6