N-[(2,3-difluorophenyl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 337386
• Molecular Formular: C21H24F2N2O2
• Molecular Mass: 374.4242664
• Monoisotopic Mass: 374.18058446
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1c(c(F)ccc1)F)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1cccc(c1F)F)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H24F2N2O2/c1-14-6-7-19-17(10-14)13-25(12-15(2)27-19)9-8-20(26)24-11-16-4-3-5-18(22)21(16)23/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,24,26)
• InChIKey: HHOBDSKLYXMJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(2,3-difluorobenzyl)-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8816602
• LogD (pH = 7.4): 2.648557
• Log P: 3.6570492
• Molar Refractivity: 101.1032 cm^3
• Polarizability: 38.428295 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.99
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5