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

• ChemBase ID: 379863
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C27H29N3O4/c1-20(31)29-12-10-28(11-13-29)18-21-4-9-26-24(17-21)19-30(14-16-34-26)27(32)23-7-5-22(6-8-23)25-3-2-15-33-25/h2-9,15,17H,10-14,16,18-19H2,1H3
• InChIKey: XAKFMMQPUTUEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({4-[4-(furan-2-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-(furan-2-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-(2-furyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2305752
• LogD (pH = 7.4): 2.3213618
• Log P: 2.3893979
• Molar Refractivity: 130.4277 cm^3
• Polarizability: 50.93136 Å^3
• Polar Surface Area: 66.23 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: 3.4
• LOG S: -2.98
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 4