N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 842522
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H22N4O2/c1-14-18(15(2)25-22-14)8-4-9-20-19(24)17-7-3-6-16(12-17)13-23-11-5-10-21-23/h3,5-7,10-12H,4,8-9,13H2,1-2H3,(H,20,24)
• InChIKey: BCMRZHOXURUQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3528974
• LogD (pH = 7.4): 2.353073
• Log P: 2.3530753
• Molar Refractivity: 108.7009 cm^3
• Polarizability: 35.95458 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: 1.83
• LOG S: -3.23
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7