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

• ChemBase ID: 538334
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1occc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H23FN2O3/c24-20-9-3-2-8-19(20)22-16-26(15-17-6-1-4-10-21(17)29-22)12-11-23(27)25-14-18-7-5-13-28-18/h1-10,13,22H,11-12,14-16H2,(H,25,27)
• InChIKey: PGNAPLPUCXGTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.123416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0710189
• LogD (pH = 7.4): 2.818793
• Log P: 3.4288378
• Molar Refractivity: 108.1005 cm^3
• Polarizability: 41.601883 Å^3
• Polar Surface Area: 54.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -4.31
• Polar Surface Area: 54.71 Å^2