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

• ChemBase ID: 748107
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: n1c(oc2c1cccc2)CCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-21(17-7-3-6-16(14-17)15-25-13-5-12-23-25)22-11-4-10-20-24-18-8-1-2-9-19(18)27-20/h1-3,5-9,12-14H,4,10-11,15H2,(H,22,26)
• InChIKey: TWJHKUBWWPOZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8697042
• LogD (pH = 7.4): 2.8698268
• Log P: 2.8698285
• Molar Refractivity: 113.6082 cm^3
• Polarizability: 39.937004 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: 2.55
• LOG S: -4.01
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7