5-ethyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 333198
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)/C=C/C(C)C)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-5-17-10-20(25-29-17)22(28)24-12-19-15(4)23-11-16-13-26(9-8-18(16)19)21(27)7-6-14(2)3/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,24,28)/b7-6+
• InChIKey: DPWYAJNYGFDGDG-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-({3-methyl-7-[(2E)-4-methyl-2-pentenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.915504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0701127
• LogD (pH = 7.4): 2.2382338
• Log P: 2.240908
• Molar Refractivity: 113.4183 cm^3
• Polarizability: 41.88303 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -6.26
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4