N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 658716
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C18H22N4O2/c1-3-15(22-11-5-10-20-22)18(23)19-9-4-6-17-21-14-8-7-13(2)12-16(14)24-17/h5,7-8,10-12,15H,3-4,6,9H2,1-2H3,(H,19,23)
• InChIKey: HKNLSISOWWWMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.570358
• LogD (pH = 7.4): 2.5704625
• Log P: 2.5704637
• Molar Refractivity: 101.8831 cm^3
• Polarizability: 36.08585 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.72
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7