N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 685896
• Molecular Formular: C26H25FN2O4
• Molecular Mass: 448.4861032
• Monoisotopic Mass: 448.17983551
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1cc3c(OCO3)cc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C26H25FN2O4/c27-21-7-3-2-6-20(21)25-16-29(15-19-5-1-4-8-22(19)33-25)12-11-26(30)28-14-18-9-10-23-24(13-18)32-17-31-23/h1-10,13,25H,11-12,14-17H2,(H,28,30)
• InChIKey: QWNYPBWALUMYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5581
• LogD (pH = 7.4): 3.3180535
• Log P: 3.9918246
• Molar Refractivity: 121.4765 cm^3
• Polarizability: 47.202385 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -4.59
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6