7-chloro-4-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-3-carboxamide

• ChemBase ID: 627956
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H18ClN3O4/c1-10-4-13(27-23-10)5-11-8-26-9-17(11)22-19(25)15-7-21-16-6-12(20)2-3-14(16)18(15)24/h2-4,6-7,11,17H,5,8-9H2,1H3,(H,21,24)(H,22,25)/t11-,17+/m1/s1
• InChIKey: GXIUPYDHGXVRSV-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-3-carboxamide
• IUPAC Traditional name: 7-chloro-4-hydroxy-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]quinoline-3-carboxamide
• Synonyms: 7-chloro-4-hydroxy-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.897908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3744335
• LogD (pH = 7.4): 2.3613307
• Log P: 2.374628
• Molar Refractivity: 99.5276 cm^3
• Polarizability: 38.809914 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.54
• LOG S: -5.05
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 4