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

• ChemBase ID: 352463
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H21N3O3/c21-15(19-11-17(23)6-3-8-18-9-7-17)13-10-12-4-1-2-5-14(12)20-16(13)22/h1-2,4-5,10,18,23H,3,6-9,11H2,(H,19,21)(H,20,22)
• InChIKey: ZVUZAQDRWAUJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.762264
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.2110367
• LogD (pH = 7.4): -2.3620603
• Log P: -0.0040935557
• Molar Refractivity: 89.0553 cm^3
• Polarizability: 33.517216 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.28
• LOG S: -2.57
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3