5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 371769
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1c(oc2c1cc(C(=O)N1CCN(CC3CC3)CC1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C24H27N3O2/c28-24(27-14-12-26(13-15-27)17-19-6-7-19)20-9-10-22-21(16-20)25-23(29-22)11-8-18-4-2-1-3-5-18/h1-5,9-10,16,19H,6-8,11-15,17H2
• InChIKey: OWQQPXKXZQNGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-{[4-(cyclopropylmethyl)-1-piperazinyl]carbonyl}-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6705481
• LogD (pH = 7.4): 3.3017833
• Log P: 3.647528
• Molar Refractivity: 113.3506 cm^3
• Polarizability: 44.59645 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.97
• LOG S: -4.33
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6