N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-methylfuran-3-carboxamide

• ChemBase ID: 864133
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: c1(C(=O)NCCN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)c(occ1)C
• Canonical SMILES: Fc1ccccc1C1CN(CCNC(=O)c2ccoc2C)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H23FN2O3/c1-16-18(10-13-28-16)23(27)25-11-12-26-14-17-6-2-5-9-21(17)29-22(15-26)19-7-3-4-8-20(19)24/h2-10,13,22H,11-12,14-15H2,1H3,(H,25,27)
• InChIKey: AHQNSWDUCDSVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-methylfuran-3-carboxamide
• Synonyms: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.519131
• LogD (pH = 7.4): 3.6519306
• Log P: 3.7282326
• Molar Refractivity: 109.3213 cm^3
• Polarizability: 41.32061 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -5.11
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5