1-(4-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 350631
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H32N4O4/c1-20(32)29-13-11-28(12-14-29)18-21-4-9-25-23(17-21)19-30(15-16-35-25)27(34)22-5-7-24(8-6-22)31-10-2-3-26(31)33/h4-9,17H,2-3,10-16,18-19H2,1H3
• InChIKey: CHOBOZGUJKZRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-(4-{[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14811738
• LogD (pH = 7.4): 0.94266915
• Log P: 1.0107052
• Molar Refractivity: 133.7748 cm^3
• Polarizability: 50.958805 Å^3
• Polar Surface Area: 73.4 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: 2.34
• LOG S: -1.96
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4