3-benzyl-4-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)piperazin-2-one

• ChemBase ID: 448399
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CC2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C22H21N3O3/c26-20-18(12-14-4-2-1-3-5-14)25(11-10-23-20)22(27)16-8-9-17-19(13-16)28-21(24-17)15-6-7-15/h1-5,8-9,13,15,18H,6-7,10-12H2,(H,23,26)
• InChIKey: IRZATKGWNQJZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(2-cyclopropyl-1,3-benzoxazole-6-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.600966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.468998
• LogD (pH = 7.4): 2.4690008
• Log P: 2.4690013
• Molar Refractivity: 103.3822 cm^3
• Polarizability: 40.65656 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.06
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4