N-[2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)quinolin-6-yl]acetamide

• ChemBase ID: 689951
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN([C@H]1COC[C@@H]1O)C
• InChI: InChI=1S/C17H21N3O3/c1-11(21)18-13-5-6-15-12(7-13)3-4-14(19-15)8-20(2)16-9-23-10-17(16)22/h3-7,16-17,22H,8-10H2,1-2H3,(H,18,21)/t16-,17-/m0/s1
• InChIKey: HRDSQNVRVAKZAC-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)quinolin-6-yl]acetamide
• IUPAC Traditional name: N-[2-({[(3S,4R)-4-hydroxyoxolan-3-yl](methyl)amino}methyl)quinolin-6-yl]acetamide
• Synonyms: N-(2-{[[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl](methyl)amino]methyl}quinolin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8973383
• LogD (pH = 7.4): 0.45970157
• Log P: 0.60241115
• Molar Refractivity: 87.57 cm^3
• Polarizability: 34.973606 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -1.83
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4