2-cyclopropyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 593112
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(nc2c(o1)cc(C(=O)NC(CCn1ncnc1)c1ccccc1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C22H21N5O2/c28-21(17-8-9-19-20(12-17)29-22(26-19)16-6-7-16)25-18(15-4-2-1-3-5-15)10-11-27-14-23-13-24-27/h1-5,8-9,12-14,16,18H,6-7,10-11H2,(H,25,28)
• InChIKey: NOWPSTQYPNOEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6840558
• LogD (pH = 7.4): 2.684301
• Log P: 2.684304
• Molar Refractivity: 119.8528 cm^3
• Polarizability: 42.0113 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -5.55
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7