2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 606994
• Molecular Formular: C29H29N5O2
• Molecular Mass: 479.57286
• Monoisotopic Mass: 479.23212519
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CN2Cc3c(OC(C2)c2ccccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H29N5O2/c35-28(33-14-16-34(17-15-33)29-24-11-5-6-12-25(24)30-21-31-29)20-32-18-23-10-4-7-13-26(23)36-27(19-32)22-8-2-1-3-9-22/h1-13,21,27H,14-20H2
• InChIKey: HIWOPBZNQDJPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 4-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5460138
• LogD (pH = 7.4): 4.075529
• Log P: 4.2725935
• Molar Refractivity: 140.6825 cm^3
• Polarizability: 54.91911 Å^3
• Polar Surface Area: 61.8 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: 3.93
• LOG S: -4.96
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4