2-[(4-chlorophenyl)methyl]-5-(3,4-dimethylpiperazine-1-carbonyl)-1,3-benzoxazole

• ChemBase ID: 328622
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccc(Cl)cc2)CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1ccc2c(c1)nc(o2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-14-13-25(10-9-24(14)2)21(26)16-5-8-19-18(12-16)23-20(27-19)11-15-3-6-17(22)7-4-15/h3-8,12,14H,9-11,13H2,1-2H3
• InChIKey: NMTWSFXUZWBLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-5-(3,4-dimethylpiperazine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-5-(3,4-dimethylpiperazine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(4-chlorobenzyl)-5-[(3,4-dimethyl-1-piperazinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.894333
• LogD (pH = 7.4): 3.2854218
• Log P: 3.4430017
• Molar Refractivity: 106.0312 cm^3
• Polarizability: 41.71944 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.85
• LOG S: -3.91
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3