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

• ChemBase ID: 422019
• Molecular Formular: C24H21N5O3
• Molecular Mass: 427.45524
• Monoisotopic Mass: 427.16443956
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C24H21N5O3/c30-24(26-12-5-13-29-21-9-2-1-6-18(21)15-27-29)20-14-19(32-28-20)16-31-22-10-3-7-17-8-4-11-25-23(17)22/h1-4,6-11,14-15H,5,12-13,16H2,(H,26,30)
• InChIKey: VATHZBQXJPMHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7498887
• LogD (pH = 7.4): 2.7508159
• Log P: 2.750834
• Molar Refractivity: 130.1632 cm^3
• Polarizability: 47.310543 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.6
• LOG S: -6.67
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8