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

• ChemBase ID: 465606
• Molecular Formular: C23H24N4O3S
• Molecular Mass: 436.52666
• Monoisotopic Mass: 436.15691165
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)/C=C/c3sccc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C23H24N4O3S/c1-3-17-11-21(26-30-17)23(29)25-13-20-15(2)24-12-16-14-27(9-8-19(16)20)22(28)7-6-18-5-4-10-31-18/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,25,29)/b7-6+
• InChIKey: CUTVEGVKVYBPKW-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-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)-3-(thiophen-2-yl)prop-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)-3-(2-thienyl)-2-propenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.4679108
• LogD (pH = 7.4): 2.6360312
• Log P: 2.6387055
• Molar Refractivity: 121.2536 cm^3
• Polarizability: 44.699524 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.870916
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -6.5
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1