6-({3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase ID: 865379
• Molecular Formular: C24H24N4O3S
• Molecular Mass: 448.53736
• Monoisotopic Mass: 448.15691165
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C24H24N4O3S/c29-24(28-10-3-9-27(11-12-28)16-21-5-2-13-32-21)23-15-20(31-26-23)17-30-19-6-7-22-18(14-19)4-1-8-25-22/h1-2,4-8,13-15H,3,9-12,16-17H2
• InChIKey: OFYRYBJZDWKBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC Traditional name: 6-({3-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• Synonyms: 6-[(3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-5-isoxazolyl)methoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1335149
• LogD (pH = 7.4): 2.8361115
• Log P: 3.2105255
• Molar Refractivity: 123.2924 cm^3
• Polarizability: 47.964325 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.99
• LOG S: -4.01
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6