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

• ChemBase ID: 595373
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H35N3O4/c33-16-14-30-10-12-31(13-11-30)21-23-8-9-27-25(19-23)22-32(15-18-36-27)29(34)20-26(28-7-4-17-35-28)24-5-2-1-3-6-24/h1-9,17,19,26,33H,10-16,18,20-22H2
• InChIKey: XEDMSSINGUKNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-phenylpropan-1-one
• Synonyms: 2-[4-({4-[3-(2-furyl)-3-phenylpropanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06655113
• LogD (pH = 7.4): 1.8367288
• Log P: 2.5927794
• Molar Refractivity: 140.6856 cm^3
• Polarizability: 54.409687 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -2.86
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 8