3-ethyl-4-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperazin-2-one

• ChemBase ID: 316233
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2ccc(cc2)OC)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H23N3O4/c1-3-18-21(26)23-10-11-25(18)22(27)15-6-9-17-19(13-15)29-20(24-17)12-14-4-7-16(28-2)8-5-14/h4-9,13,18H,3,10-12H2,1-2H3,(H,23,26)
• InChIKey: UISSLGYICQFDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperazin-2-one
• IUPAC Traditional name: 3-ethyl-4-{2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperazin-2-one
• Synonyms: 3-ethyl-4-{[2-(4-methoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.232067
• LogD (pH = 7.4): 2.2320693
• Log P: 2.2320695
• Molar Refractivity: 107.0731 cm^3
• Polarizability: 42.062603 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -2.77
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 3