5-({3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline

• ChemBase ID: 763523
• Molecular Formular: C23H20N4O4S
• Molecular Mass: 448.4943
• Monoisotopic Mass: 448.12052614
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C23H20N4O4S/c28-22(26-8-10-27(11-9-26)23(29)21-5-2-12-32-21)19-13-17(31-25-19)15-30-20-4-1-3-16-14-24-7-6-18(16)20/h1-7,12-14H,8-11,15H2
• InChIKey: OFBZNTDRNOHBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)isoquinoline
• Synonyms: 5-[(3-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0793686
• LogD (pH = 7.4): 2.1207504
• Log P: 2.121311
• Molar Refractivity: 119.1281 cm^3
• Polarizability: 45.640423 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.95
• LOG S: -4.42
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5