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

• ChemBase ID: 761649
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cccc2c1nccc2)CCn1cccn1
• InChI: InChI=1S/C21H21N5O3/c1-2-25(12-13-26-11-5-10-23-26)21(27)18-14-17(29-24-18)15-28-19-8-3-6-16-7-4-9-22-20(16)19/h3-11,14H,2,12-13,15H2,1H3
• InChIKey: OXJSARKWDGAWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.251416
• LogD (pH = 7.4): 2.2524672
• Log P: 2.2524805
• Molar Refractivity: 118.6154 cm^3
• Polarizability: 41.6502 Å^3
• Polar Surface Area: 86.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 2.18
• LOG S: -4.3
• Polar Surface Area: 86.28 Å^2