3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase ID: 638652
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(CCc1onc(c1)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H20N4O3/c1-10-14(13-4-5-17-7-11(13)8-18-10)9-19-15(21)3-2-12-6-16(22)20-23-12/h6,8,17H,2-5,7,9H2,1H3,(H,19,21)(H,20,22)
• InChIKey: BLWMUDJCCHZLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• Synonyms: 3-(3-hydroxy-5-isoxazolyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.976518
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3896633
• LogD (pH = 7.4): -0.8066207
• Log P: -0.82226324
• Molar Refractivity: 86.0582 cm^3
• Polarizability: 32.228703 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.0
• LOG S: -0.66
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5