N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1H-pyrazol-4-yl)propanamide

• ChemBase ID: 833469
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(oc2c1cc(cc2)C)c1cc(c(NC(=O)CCc2c[nH]nc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)c1nc2c(o1)ccc(c2)C)CCc1c[nH]nc1
• InChI: InChI=1S/C21H20N4O2/c1-13-3-7-19-18(9-13)25-21(27-19)16-5-6-17(14(2)10-16)24-20(26)8-4-15-11-22-23-12-15/h3,5-7,9-12H,4,8H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: GXISTZRISUCUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1H-pyrazol-4-yl)propanamide
• Synonyms: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1921334
• LogD (pH = 7.4): 4.1922793
• Log P: 4.1922812
• Molar Refractivity: 115.7804 cm^3
• Polarizability: 40.76141 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -4.39
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5