N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 700612
• Molecular Formular: C23H23FN4O2
• Molecular Mass: 406.4527232
• Monoisotopic Mass: 406.18050422
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C23H23FN4O2/c1-14-10-16(3)28(27-14)13-15(2)25-23(29)18-8-9-20-21(11-18)30-22(26-20)12-17-6-4-5-7-19(17)24/h4-11,15H,12-13H2,1-3H3,(H,25,29)
• InChIKey: MHUMVBNJOABRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4684114
• LogD (pH = 7.4): 3.4713383
• Log P: 3.4713757
• Molar Refractivity: 123.2296 cm^3
• Polarizability: 43.120667 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -6.58
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6