5-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 555744
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C18H19N3O4/c1-11-5-6-12-15(8-11)25-17(21-12)4-3-7-19-18(23)13-9-14(22)16(24-2)10-20-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: BCTGSZOFCBWQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.291104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3674005
• LogD (pH = 7.4): 1.3621901
• Log P: 1.3674692
• Molar Refractivity: 93.4595 cm^3
• Polarizability: 35.909744 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.05
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 6