(3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one

• ChemBase ID: 429135
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(c(cc(n1)CN[C@@H]1C(=O)NCCCC1)O)c(ccc2C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O2/c1-11-6-7-12(2)17-16(11)15(22)9-13(21-17)10-20-14-5-3-4-8-19-18(14)23/h6-7,9,14,20H,3-5,8,10H2,1-2H3,(H,19,23)(H,21,22)/t14-/m0/s1
• InChIKey: RYRDKKCSBHATGQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one
• Synonyms: (3S)-3-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.361884
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.80472034
• LogD (pH = 7.4): 2.2545278
• Log P: 2.451038
• Molar Refractivity: 89.4592 cm^3
• Polarizability: 35.975777 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.79
• LOG S: -3.01
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3