N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 536757
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1nc2c(n1CCCNC(=O)c1c3c([nH]c(=O)c1)cccc3)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c25-18-12-14(13-6-1-2-7-15(13)21-18)19(26)20-10-5-11-24-17-9-4-3-8-16(17)22-23-24/h1-4,6-9,12H,5,10-11H2,(H,20,26)(H,21,25)
• InChIKey: BSISXFGAPXTWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.371466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8183515
• LogD (pH = 7.4): 1.8183556
• Log P: 1.818356
• Molar Refractivity: 110.1678 cm^3
• Polarizability: 37.752464 Å^3
• Polar Surface Area: 88.91 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: 1.56
• LOG S: -3.06
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5