N-[(5-chlorothiophen-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 326785
• Molecular Formular: C19H14ClN3O3S
• Molecular Mass: 399.85076
• Monoisotopic Mass: 399.04444
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H14ClN3O3S/c20-17-7-6-14(27-17)10-22-19(24)15-9-13(26-23-15)11-25-16-5-1-3-12-4-2-8-21-18(12)16/h1-9H,10-11H2,(H,22,24)
• InChIKey: IQOYEEUXUVMSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.019617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8488789
• LogD (pH = 7.4): 3.8497896
• Log P: 3.8498106
• Molar Refractivity: 101.4449 cm^3
• Polarizability: 39.92372 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.97
• LOG S: -6.28
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6