N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 767790
• Molecular Formular: C20H15F3N4O2
• Molecular Mass: 400.3539096
• Monoisotopic Mass: 400.1147104
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1[nH]ncc1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)Cc1ccn[nH]1
• InChI: InChI=1S/C20H15F3N4O2/c1-27(11-15-8-9-24-26-15)19(28)13-4-7-17-16(10-13)25-18(29-17)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)
• InChIKey: VCNOYSCPMRHPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-(2H-pyrazol-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-methyl-N-(1H-pyrazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4689891
• LogD (pH = 7.4): 3.469132
• Log P: 3.4691348
• Molar Refractivity: 110.8477 cm^3
• Polarizability: 38.028076 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -6.21
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4