2-amino-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 584575
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-10-16(11(2)24-23-10)17(20)18(25)21-9-15-22-13-8-12(19(3,4)5)6-7-14(13)26-15/h6-8,17H,9,20H2,1-5H3,(H,21,25)(H,23,24)
• InChIKey: RZLRRUAUMDGUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-amino-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• Synonyms: 2-amino-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.599764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33035836
• LogD (pH = 7.4): 1.2373494
• Log P: 1.5301182
• Molar Refractivity: 99.7794 cm^3
• Polarizability: 39.28858 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.83
• LOG S: -4.21
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 5