N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 658976
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C23H23N5O3/c1-28(13-20-17-8-2-3-9-18(17)25-26-20)23(29)19-12-16(31-27-19)14-30-21-10-4-6-15-7-5-11-24-22(15)21/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H,25,26)
• InChIKey: KHEHJVGBYDFIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-5-[(8-quinolinyloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9915247
• LogD (pH = 7.4): 2.9925554
• Log P: 2.9925685
• Molar Refractivity: 116.1659 cm^3
• Polarizability: 44.445335 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -5.67
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6