1-[4-({4-[4-(pyrrolidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 349508
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: N1(C(=O)c2ccc(N3CCCC3)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
• InChI: InChI=1S/C27H34N4O3/c1-21(32)29-14-12-28(13-15-29)19-22-4-9-26-24(18-22)20-31(16-17-34-26)27(33)23-5-7-25(8-6-23)30-10-2-3-11-30/h4-9,18H,2-3,10-17,19-20H2,1H3
• InChIKey: WFCBPDUXECLXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({4-[4-(pyrrolidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({4-[4-(pyrrolidin-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• Synonyms: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[4-(1-pyrrolidinyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0314369
• LogD (pH = 7.4): 2.1276612
• Log P: 2.1957672
• Molar Refractivity: 134.8702 cm^3
• Polarizability: 50.89161 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -3.01
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4