3-(4-{3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoyl}piperazin-1-yl)propanamide

• ChemBase ID: 353439
• Molecular Formular: C25H31FN4O3
• Molecular Mass: 454.5370432
• Monoisotopic Mass: 454.23801909
• SMILES: C1(Oc2c(CN(C1)CCC(=O)N1CCN(CCC(=O)N)CC1)cccc2)c1c(F)cccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C25H31FN4O3/c26-21-7-3-2-6-20(21)23-18-29(17-19-5-1-4-8-22(19)33-23)12-10-25(32)30-15-13-28(14-16-30)11-9-24(27)31/h1-8,23H,9-18H2,(H2,27,31)
• InChIKey: VKTMJLMKEZXMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoyl}piperazin-1-yl)propanamide
• IUPAC Traditional name: 3-(4-{3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoyl}piperazin-1-yl)propanamide
• Synonyms: 3-(4-{3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoyl}-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6374002
• LogD (pH = 7.4): 0.66959167
• Log P: 1.6229671
• Molar Refractivity: 124.65 cm^3
• Polarizability: 48.20847 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -1.68
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 7