4-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 511490
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H23N3O4/c23-17-12-26-11-16(17)21-6-3-7-22(9-8-21)19(25)14-10-18(24)20-15-5-2-1-4-13(14)15/h1-2,4-5,10,16-17,23H,3,6-9,11-12H2,(H,20,24)/t16-,17-/m0/s1
• InChIKey: VXNKWONFLTWPAD-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-({4-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-1,4-diazepan-1-yl}carbonyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.221813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9950281
• LogD (pH = 7.4): -0.42762813
• Log P: -0.15334994
• Molar Refractivity: 98.5167 cm^3
• Polarizability: 37.176903 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.36
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 2