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

• ChemBase ID: 462398
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-13-16(14(2)25(6)24-13)8-10-19(26)22-12-20-23-17-11-15(21(3,4)5)7-9-18(17)27-20/h7,9,11H,8,10,12H2,1-6H3,(H,22,26)
• InChIKey: TYNQDWKGYWTIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9178824
• LogD (pH = 7.4): 2.9203708
• Log P: 2.9204032
• Molar Refractivity: 116.6007 cm^3
• Polarizability: 41.368454 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: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.77
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6