1-(3-methoxyphenyl)-4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 318197
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1c(oc2c1cc(C(=O)N1CC(=O)N(c3cc(OC)ccc3)CC1)cc2)C(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc2c(c1)nc(o2)C(C)C
• InChI: InChI=1S/C22H23N3O4/c1-14(2)21-23-18-11-15(7-8-19(18)29-21)22(27)24-9-10-25(20(26)13-24)16-5-4-6-17(12-16)28-3/h4-8,11-12,14H,9-10,13H2,1-3H3
• InChIKey: YNOKSTPZGRCHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[2-(propan-2-yl)-1,3-benzoxazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-isopropyl-1,3-benzoxazole-5-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286886
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4315987
• LogD (pH = 7.4): 2.4315996
• Log P: 2.4315999
• Molar Refractivity: 107.209 cm^3
• Polarizability: 42.054054 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -3.92
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 2