4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one

• ChemBase ID: 516530
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O4/c1-31-22-10-4-2-7-19(22)9-6-13-27-14-12-26-25(30)21(27)17-24(29)28-15-16-32-23-11-5-3-8-20(23)18-28/h2-11,21H,12-18H2,1H3,(H,26,30)/b9-6+
• InChIKey: BFLTZHVDXMMWEY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one
• Synonyms: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.597581
• LogD (pH = 7.4): 2.0426998
• Log P: 2.0527174
• Molar Refractivity: 123.4687 cm^3
• Polarizability: 47.531654 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -1.33
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5