2-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 409678
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CC2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C23H25N3O3/c1-15-14-25(19-5-3-4-6-20(19)28-2)11-12-26(15)23(27)17-9-10-18-21(13-17)29-22(24-18)16-7-8-16/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3
• InChIKey: AMSQSTVORIZSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclopropyl-6-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclopropyl-6-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5175009
• LogD (pH = 7.4): 3.5178578
• Log P: 3.5178623
• Molar Refractivity: 110.8654 cm^3
• Polarizability: 43.10726 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -4.92
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 3