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

• ChemBase ID: 740649
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-13-8-9-17-18(11-13)27-20(24-17)7-4-10-22-21(26)15-12-19(25)23-16-6-3-2-5-14(15)16/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,22,26)(H,23,25)
• InChIKey: QYFYHQMSJNKHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.0976 cm^3
• Polarizability: 39.570625 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.3694515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6883159
• LogD (pH = 7.4): 2.688317
• Log P: 2.6883175

供应商提供(Chembridge)

• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.11