N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 537728
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-16(23-22-13)11-21-20(25)19-10-18(27-24-19)12-26-17-7-6-14-4-2-3-5-15(14)9-17/h6-10H,2-5,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: FBNLXYWAIDXPKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.016858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0465403
• LogD (pH = 7.4): 3.046694
• Log P: 3.0467055
• Molar Refractivity: 102.4661 cm^3
• Polarizability: 37.77934 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.62
• LOG S: -4.1
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6