3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 787211
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: C(=O)(N1CCN(C(=O)CCN2Cc3c(OC(C2)CCCC)cccc3)CC1)c1occc1
• Canonical SMILES: CCCCC1CN(CCC(=O)N2CCN(CC2)C(=O)c2ccco2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H33N3O4/c1-2-3-8-21-19-26(18-20-7-4-5-9-22(20)32-21)12-11-24(29)27-13-15-28(16-14-27)25(30)23-10-6-17-31-23/h4-7,9-10,17,21H,2-3,8,11-16,18-19H2,1H3
• InChIKey: QZYQEIURZZQAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-butyl-4-{3-[4-(2-furoyl)-1-piperazinyl]-3-oxopropyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13182771
• LogD (pH = 7.4): 1.6163986
• Log P: 2.7575216
• Molar Refractivity: 123.022 cm^3
• Polarizability: 47.368248 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.18
• LOG S: -3.15
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5