2-benzyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 577075
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)cc2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C23H22N4O2/c1-27(14-18-13-19(26-25-18)16-7-8-16)23(28)17-9-10-21-20(12-17)24-22(29-21)11-15-5-3-2-4-6-15/h2-6,9-10,12-13,16H,7-8,11,14H2,1H3,(H,25,26)
• InChIKey: YWRCKUUNSAYOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3086
• LogD (pH = 7.4): 3.3087204
• Log P: 3.308722
• Molar Refractivity: 110.8784 cm^3
• Polarizability: 42.813496 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -6.33
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6