2-butyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 348230
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCN(Cc3n(ccn3)C)CC1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H27N5O2/c1-3-4-5-20-23-17-14-16(6-7-18(17)28-20)21(27)26-12-10-25(11-13-26)15-19-22-8-9-24(19)2/h6-9,14H,3-5,10-13,15H2,1-2H3
• InChIKey: XSSSHHLPQDFHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-butyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}carbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4814777
• LogD (pH = 7.4): 2.0604892
• Log P: 2.080561
• Molar Refractivity: 107.7057 cm^3
• Polarizability: 42.118923 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -3.42
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6