1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 501907
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-23(13-16-15-7-3-5-9-18(15)27-22-16)20(25)14-11-21-24(12-14)17-8-4-6-10-19(17)26-2/h4,6,8,10-12H,3,5,7,9,13H2,1-2H3
• InChIKey: HRPYIJPXXXJDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5862176
• LogD (pH = 7.4): 2.5862236
• Log P: 2.5862238
• Molar Refractivity: 102.8008 cm^3
• Polarizability: 38.516136 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.95
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5