2-methyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide

• ChemBase ID: 349627
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)/C=C/C(C)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CC(/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)5-6-21(26)25-9-7-19-17(13-25)11-23-15(3)20(19)12-24-22(27)18-8-10-28-16(18)4/h5-6,8,10-11,14H,7,9,12-13H2,1-4H3,(H,24,27)/b6-5+
• InChIKey: IOVWBALWFPQGII-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• Synonyms: 2-methyl-N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9374386
• LogD (pH = 7.4): 2.1055624
• Log P: 2.1082354
• Molar Refractivity: 110.3377 cm^3
• Polarizability: 40.90712 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -5.95
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4