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

• ChemBase ID: 338876
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C16H14ClN3O3/c17-11-8-10(9-19-16(11)22)15(21)18-7-3-6-14-20-12-4-1-2-5-13(12)23-14/h1-2,4-5,8-9H,3,6-7H2,(H,18,21)(H,19,22)
• InChIKey: PCCCXZXPPIHEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1992971
• LogD (pH = 7.4): 1.1938963
• Log P: 1.199368
• Molar Refractivity: 85.6138 cm^3
• Polarizability: 33.469433 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.1
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5