2-[(3-chlorophenyl)methyl]-6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 542254
• Molecular Formular: C25H23ClN4O2
• Molecular Mass: 446.92872
• Monoisotopic Mass: 446.15095368
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(Cc3ncccc3)CC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1oc2c(n1)ccc(c2)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H23ClN4O2/c26-20-5-3-4-18(14-20)15-24-28-22-8-7-19(16-23(22)32-24)25(31)30-12-10-29(11-13-30)17-21-6-1-2-9-27-21/h1-9,14,16H,10-13,15,17H2
• InChIKey: WRZHERJMHWNFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(3-chlorobenzyl)-6-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3386343
• LogD (pH = 7.4): 3.609862
• Log P: 3.6146991
• Molar Refractivity: 123.5459 cm^3
• Polarizability: 48.57261 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.91
• LOG S: -4.61
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5